,id_X_x,premz,rtmed,rtmean,int,col_eng,pol,ms2Peaks,ms1Peaks,SIRIUSCSV,id_X_y,rtmin,rtmax,source_file,mbank_results_csv,gnps_results_csv,hmdb_results_csv,Formula,SMILES,PubChemID,IUPAC,synonyms,AnnotationSources,AnnotationCount,MSILevel,MCSS,superclass,class,subclass,ClassificationSource,SmCo,PpCo,SmMono,PpMono,SMILES_inSL_Sm,SMILES_inSL_Pp
1127,endo_posM608R515ID87,608.261596679688,515.339169,514.9431135,926042.4179688,30,pos,ms2_spectra_ENDOpos/insilico/peakfiles_ms2/Peaks_087.txt,no ms1 peaks in QC,endo_pos_sirius/coconut_results_for_posM608R515ID87_structure.csv,endo_posM608R515ID87,508.87941,520.214706,ms2_spectra_ENDOpos.mzML,endo_pos/proc_mbank/mbank_results_for_endo_posM608R515ID87proc.csv,endo_pos/proc_gnps/gnps_results_for_endo_posM608R515ID87proc.csv,endo_pos/proc_hmdb/hmdb_results_for_endo_posM608R515ID87proc.csv,C35H39NO7,C1COC(CC1[NH2+]CC2=CC=C(C=C2)CCC3=C(C(=C4C(=C3C=CC5=CC(=C(C=C5)O)O)C=CC=C4O)O)O)CCCO,,,,SIRIUS,1.0,3.0,,,,,CANOPUS,,present,,,,
1781,endo_negM219R244ID27,218.988388061523,243.702588,243.702588,2034835.151855,30,neg,ms2_spectra_EXOneg/insilico/peakfiles_ms2/Peaks_027.txt,no ms1 peaks in QC,,endo_negM219R244ID27,243.702588,243.702588,ms2_spectra_EXOneg.mzML,exo_neg/proc_mbank/mbank_results_for_endo_negM219R244ID27proc.csv,exo_neg/proc_gnps/gnps_results_for_endo_negM219R244ID27proc.csv,exo_neg/proc_hmdb/hmdb_results_for_endo_negM219R244ID27proc.csv,,,,,,,,,,,,,,,,present,,,
1956,endo_negM261R205ID202,260.939361572266,205.24167,205.24167,495794.512207,30,neg,ms2_spectra_EXOneg/insilico/peakfiles_ms2/Peaks_0202.txt,no ms1 peaks in QC,,endo_negM261R205ID202,201.438012,209.045328,ms2_spectra_EXOneg.mzML,exo_neg/proc_mbank/mbank_results_for_endo_negM261R205ID202proc.csv,exo_neg/proc_gnps/gnps_results_for_endo_negM261R205ID202proc.csv,exo_neg/proc_hmdb/hmdb_results_for_endo_negM261R205ID202proc.csv,,,,,,,,,,,,,,present,,,,,
1957,endo_negM179R207ID203,178.993621826172,207.471027,207.471027,1072596.023193,30,neg,ms2_spectra_EXOneg/insilico/peakfiles_ms2/Peaks_0203.txt,no ms1 peaks in QC,,endo_negM179R207ID203,204.412986,210.529068,ms2_spectra_EXOneg.mzML,exo_neg/proc_mbank/mbank_results_for_endo_negM179R207ID203proc.csv,exo_neg/proc_gnps/gnps_results_for_endo_negM179R207ID203proc.csv,exo_neg/proc_hmdb/hmdb_results_for_endo_negM179R207ID203proc.csv,,,,,,,,,,,,,,present,,,,,
1974,endo_negM131R255ID220,131.053283691406,255.114861,255.114861,323008.5695801,30,neg,ms2_spectra_EXOneg/insilico/peakfiles_ms2/Peaks_0220.txt,no ms1 peaks in QC,,endo_negM131R255ID220,252.913626,257.316096,ms2_spectra_EXOneg.mzML,exo_neg/proc_mbank/mbank_results_for_endo_negM131R255ID220proc.csv,exo_neg/proc_gnps/gnps_results_for_endo_negM131R255ID220proc.csv,exo_neg/proc_hmdb/hmdb_results_for_endo_negM131R255ID220proc.csv,,,,,,,,,,,,,,present,,,,,
1996,endo_negM365R321ID242,365.195922851563,320.651628,320.618613333333,1097518.79541,30,neg,ms2_spectra_EXOneg/insilico/peakfiles_ms2/Peaks_0242.txt,no ms1 peaks in QC,exo_neg_sirius/coconut_results_for_negM365R321ID242_structure.csv,endo_negM365R321ID242,310.240326,330.922302,ms2_spectra_EXOneg.mzML,exo_neg/proc_mbank/mbank_results_for_endo_negM365R321ID242proc.csv,exo_neg/proc_gnps/gnps_results_for_endo_negM365R321ID242proc.csv,exo_neg/proc_hmdb/hmdb_results_for_endo_negM365R321ID242proc.csv,C14H30N4O7,C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OCCN)N,133053448.0,"4-amino-2-[4,6-diamino-3-(2-aminoethoxy)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol",[],SIRIUS,1.0,3.0,,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,ClassyFire,,present,,,,
2024,endo_negM485R141ID270,485.186920166016,140.822289,141.571407,353184.559082,30,neg,ms2_spectra_EXOneg/insilico/peakfiles_ms2/Peaks_0270.txt,no ms1 peaks in QC,exo_neg_sirius/coconut_results_for_negM485R141ID270_structure.csv,endo_negM485R141ID270,138.535614,146.105436,ms2_spectra_EXOneg.mzML,exo_neg/proc_mbank/mbank_results_for_endo_negM485R141ID270proc.csv,exo_neg/proc_gnps/gnps_results_for_endo_negM485R141ID270proc.csv,exo_neg/proc_hmdb/hmdb_results_for_endo_negM485R141ID270proc.csv,C25H30N2O8,CC(C)C(C(=O)O)NC(=O)C=CC=CC=CC=CC=CC=CC=CC(=O)NC(CC(=O)O)C(=O)O,163044922.0,"2-[[16-[(1-carboxy-2-methylpropyl)amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid",[],SIRIUS,1.0,3.0,,Organoheterocyclic compounds,Indoles and derivatives,Pyridoindoles,CANOPUS,present,,,,,
2026,endo_negM253R151ID272,253.074905395508,150.804024,150.24686,202638.8491211,30,neg,ms2_spectra_EXOneg/insilico/peakfiles_ms2/Peaks_0272.txt,no ms1 peaks in QC,,endo_negM253R151ID272,144.60132,155.335236,ms2_spectra_EXOneg.mzML,exo_neg/proc_mbank/mbank_results_for_endo_negM253R151ID272proc.csv,exo_neg/proc_gnps/gnps_results_for_endo_negM253R151ID272proc.csv,exo_neg/proc_hmdb/hmdb_results_for_endo_negM253R151ID272proc.csv,,,,,,,,,,,,,,present,,,,,
2096,endo_negM637R455ID342,637.394165039063,455.026518,455.513512,494426.1230469,30,neg,ms2_spectra_EXOneg/insilico/peakfiles_ms2/Peaks_0342.txt,no ms1 peaks in QC,exo_neg_sirius/coconut_results_for_negM637R455ID342_structure.csv,endo_negM637R455ID343,452.015286,459.498732,ms2_spectra_EXOneg.mzML,exo_neg/proc_mbank/mbank_results_for_endo_negM637R455ID343proc.csv,exo_neg/proc_gnps/gnps_results_for_endo_negM637R455ID343proc.csv,exo_neg/proc_hmdb/hmdb_results_for_endo_negM637R455ID343proc.csv,C39H58O7,CC(C)COC(C)(C1CCC2(C1(CCC3C2=CC(=O)C4(C3(CC(C(C4)O)O)C)CC5=CC=C(C=C5)O)C)O)C6C(O6)C(C)C(C)C,162834837.0,"2,3,14-trihydroxy-5-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-17-[1-[3-(3-methylbutan-2-yl)oxiran-2-yl]-1-(2-methylpropoxy)ethyl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one",[],SIRIUS,1.0,3.0,,Lipids and lipid-like molecules,Prenol lipids,Triterpenoids,CANOPUS,present,,,,,
2239,endo_negM695R250ID141,695.290893554688,250.18695,250.18695,12819.119140625,30,pos,ms2_spectra_EXOpos/insilico/peakfiles_ms2/Peaks_0141.txt,no ms1 peaks in QC,exo_pos_sirius/coconut_results_for_negM695R250ID141_structure.csv,endo_negM695R250ID142,250.18695,250.18695,ms2_spectra_EXOpos.mzML,exo_pos/proc_mbank/mbank_results_for_endo_negM695R250ID142proc.csv,exo_pos/proc_gnps/gnps_results_for_endo_negM695R250ID142proc.csv,exo_pos/proc_hmdb/hmdb_results_for_endo_negM695R250ID142proc.csv,C35H42N4O11,CC(CCNC)C(CC1=CNC=C1)CNCC2(C(C(C(OC2OC3=CC4=C(C=C3)C(=O)C(=C(O4)C(=O)[NH3+])C5=CC=C(C=C5)O)C(=O)O)O)O)O,,,,SIRIUS,1.0,3.0,,,,,CANOPUS,,present,,,,
2302,endo_negM214R146ID204,213.998886108398,145.563018,145.563018,250685.1362305,30,pos,ms2_spectra_EXOpos/insilico/peakfiles_ms2/Peaks_0204.txt,no ms1 peaks in QC,,endo_negM214R146ID205,145.563018,145.563018,ms2_spectra_EXOpos.mzML,exo_pos/proc_mbank/mbank_results_for_endo_negM214R146ID205proc.csv,exo_pos/proc_gnps/gnps_results_for_endo_negM214R146ID205proc.csv,exo_pos/proc_hmdb/hmdb_results_for_endo_negM214R146ID205proc.csv,,,,,,,,,,,,,,present,,,,,
2323,endo_negM661R230ID225,661.249328613281,229.85478,229.85478,0.0,30,pos,ms2_spectra_EXOpos/insilico/peakfiles_ms2/Peaks_0225.txt,no ms1 peaks in QC,exo_pos_sirius/coconut_results_for_negM661R230ID225_structure.csv,endo_negM661R230ID227,226.637052,233.072508,ms2_spectra_EXOpos.mzML,exo_pos/proc_mbank/mbank_results_for_endo_negM661R230ID227proc.csv,exo_pos/proc_gnps/gnps_results_for_endo_negM661R230ID227proc.csv,exo_pos/proc_hmdb/hmdb_results_for_endo_negM661R230ID227proc.csv,C28H46O15,CCCCCC(=O)OC1C(C(OC1(CO)OC2C(C(C(C(O2)CO)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C)CO)O,14017108,"[2-[3-acetyloxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] hexanoate",[],SIRIUS,1.0,3.0,,Lipids and lipid-like molecules,Saccharolipids,,CANOPUS,,present,,,,
2351,endo_negM340R289ID253,340.246704101563,288.911094,288.911094,580294.7954102,30,pos,ms2_spectra_EXOpos/insilico/peakfiles_ms2/Peaks_0253.txt,no ms1 peaks in QC,exo_pos_sirius/coconut_results_for_negM340R289ID253_structure.csv,endo_negM340R289ID255,288.911094,288.911094,ms2_spectra_EXOpos.mzML,exo_pos/proc_mbank/mbank_results_for_endo_negM340R289ID255proc.csv,exo_pos/proc_gnps/gnps_results_for_endo_negM340R289ID255proc.csv,exo_pos/proc_hmdb/hmdb_results_for_endo_negM340R289ID255proc.csv,C19H33NO4,CCCCCCCC=C(C)C(C(C)C(=O)N1CCCC1C(=O)O)O,73836736,"1-(3-hydroxy-2,4-dimethyldodec-4-enoyl)pyrrolidine-2-carboxylic acid",[],SIRIUS,1.0,3.0,,Organic acids and derivatives,Carboxylic acids and derivatives,"Amino acids, peptides, and analogues",CANOPUS,present,,,,,
2389,endo_negM912R147ID291,912.39111328125,146.711133,147.1121655,10274.8935546875,30,pos,ms2_spectra_EXOpos/insilico/peakfiles_ms2/Peaks_0291.txt,no ms1 peaks in QC,,endo_negM912R147ID293,141.836304,153.190092,ms2_spectra_EXOpos.mzML,exo_pos/proc_mbank/mbank_results_for_endo_negM912R147ID293proc.csv,exo_pos/proc_gnps/gnps_results_for_endo_negM912R147ID293proc.csv,exo_pos/proc_hmdb/hmdb_results_for_endo_negM912R147ID293proc.csv,,,,,,,,,,,,,,,present,,,,
2390,endo_negM532R156ID292,532.199523925781,156.445944,155.89724,6709.51416015625,30,pos,ms2_spectra_EXOpos/insilico/peakfiles_ms2/Peaks_0292.txt,no ms1 peaks in QC,,endo_negM532R156ID295,151.565856,159.67992,ms2_spectra_EXOpos.mzML,exo_pos/proc_mbank/mbank_results_for_endo_negM532R156ID295proc.csv,exo_pos/proc_gnps/gnps_results_for_endo_negM532R156ID295proc.csv,exo_pos/proc_hmdb/hmdb_results_for_endo_negM532R156ID295proc.csv,,,,,,,,,,,,,,,present,,,,
2404,endo_negM231R210ID306,231.068206787109,210.090672,210.090672,931462.4545898,30,pos,ms2_spectra_EXOpos/insilico/peakfiles_ms2/Peaks_0306.txt,no ms1 peaks in QC,exo_pos_sirius/coconut_results_for_negM231R210ID306_structure.csv,endo_negM231R210ID309,210.090672,210.090672,ms2_spectra_EXOpos.mzML,exo_pos/proc_mbank/mbank_results_for_endo_negM231R210ID309proc.csv,exo_pos/proc_gnps/gnps_results_for_endo_negM231R210ID309proc.csv,exo_pos/proc_hmdb/hmdb_results_for_endo_negM231R210ID309proc.csv,C13H10O4,CC(=O)C1=C(C=C(OC1=O)C2=CC=CC=C2)O,54684275,3-acetyl-4-hydroxy-6-phenylpyran-2-one,"['3-acetyl-4-hydroxy-6-phenyl-2h-pyran-2-one', '17313-50-7', 'Pogopyrone B', 'NSC374528', 'POGOPYRONE-B', 'SCHEMBL5632532', 'DTXSID10715734', 'NSC-374528', '3-acetyl-4-hydroxy-6-phenyl-2-pyrone']",SIRIUS,1.0,3.0,,Organoheterocyclic compounds,Benzopyrans,1-benzopyrans,CANOPUS,present,,,,,
2527,endo_negM239R269ID429,238.96842956543,269.401842,269.401842,517402.9482422,30,pos,ms2_spectra_EXOpos/insilico/peakfiles_ms2/Peaks_0429.txt,no ms1 peaks in QC,,endo_negM239R269ID432,265.378938,273.424746,ms2_spectra_EXOpos.mzML,exo_pos/proc_mbank/mbank_results_for_endo_negM239R269ID432proc.csv,exo_pos/proc_gnps/gnps_results_for_endo_negM239R269ID432proc.csv,exo_pos/proc_hmdb/hmdb_results_for_endo_negM239R269ID432proc.csv,,,,,,,,,,,,,,present,,,,,
2622,endo_negM208R249ID524,208.096405029297,249.355824,249.355824,829870.0083008,30,pos,ms2_spectra_EXOpos/insilico/peakfiles_ms2/Peaks_0524.txt,no ms1 peaks in QC,exo_pos_sirius/coconut_results_for_negM208R249ID524_structure.csv,endo_negM208R249ID528,249.355824,249.355824,ms2_spectra_EXOpos.mzML,exo_pos/proc_mbank/mbank_results_for_endo_negM208R249ID528proc.csv,exo_pos/proc_gnps/gnps_results_for_endo_negM208R249ID528proc.csv,exo_pos/proc_hmdb/hmdb_results_for_endo_negM208R249ID528proc.csv,C9H15NO3,C1CCC(=O)N(CC1)CCC(=O)O,16781789,3-(2-oxoazepan-1-yl)propanoic acid,"['3-(2-oxoazepan-1-yl)propanoic acid', '505026-81-3', '3-(2-oxo-1-azepanyl)propanoic acid', 'SCHEMBL14828748', 'DTXSID90588403', '3-(2-oxoazepan-1-yl)propanoicacid', 'BBL030888', 'MFCD08059810', 'STL146823', 'AKOS000137195', 'VS-10101', 'CS-0314757', 'FT-0711682', '3-(2-Oxoazepan-1-yl)propanoic acid, AldrichCPR', 'AO-365/43467512']",SIRIUS,1.0,3.0,,Benzenoids,Phenols,1-hydroxy-2-unsubstituted benzenoids,CANOPUS,present,,,,,
2712,endo_negM676R250ID614,676.267639160156,250.355832,250.355832,7903.4140625,30,pos,ms2_spectra_EXOpos/insilico/peakfiles_ms2/Peaks_0614.txt,no ms1 peaks in QC,exo_pos_sirius/coconut_results_for_negM676R250ID614_structure.csv,endo_negM676R250ID618,247.180542,253.531122,ms2_spectra_EXOpos.mzML,exo_pos/proc_mbank/mbank_results_for_endo_negM676R250ID618proc.csv,exo_pos/proc_gnps/gnps_results_for_endo_negM676R250ID618proc.csv,exo_pos/proc_hmdb/hmdb_results_for_endo_negM676R250ID618proc.csv,C26H45NO19,CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)O)O)O)NC(=O)C)O)CO)O)O)O,16760538,"N-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]acetamide","['Lewis-b tetrasaccharide', 'Lewisb (Leb) tetraose', '80081-06-7', 'N-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]acetamide']",SIRIUS,1.0,3.0,,Organic oxygen compounds,Organooxygen compounds,Carbohydrates and carbohydrate conjugates,CANOPUS,,present,,,,
2740,endo_negM331R347ID642,331.091430664063,347.238312,347.2462044,499404.4179688,30,pos,ms2_spectra_EXOpos/insilico/peakfiles_ms2/Peaks_0642.txt,no ms1 peaks in QC,exo_pos_sirius/coconut_results_for_negM331R347ID642_structure.csv,endo_negM331R347ID646,342.53322,351.994512,ms2_spectra_EXOpos.mzML,exo_pos/proc_mbank/mbank_results_for_endo_negM331R347ID646proc.csv,exo_pos/proc_gnps/gnps_results_for_endo_negM331R347ID646proc.csv,exo_pos/proc_hmdb/hmdb_results_for_endo_negM331R347ID646proc.csv,C16H20O5,CC1(CC2C=C(C3C2(C1)C4(CO4)C(=O)OC3)C(=O)OC)C,14060784,"methyl 8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylate",[],SIRIUS,1.0,3.0,,,,,CANOPUS,present,,,,,
2775,endo_negM933R151ID677,933.318481445313,151.191432,151.202598,10774.06640625,30,pos,ms2_spectra_EXOpos/insilico/peakfiles_ms2/Peaks_0677.txt,no ms1 peaks in QC,,endo_negM933R151ID681,147.942702,154.47366,ms2_spectra_EXOpos.mzML,exo_pos/proc_mbank/mbank_results_for_endo_negM933R151ID681proc.csv,exo_pos/proc_gnps/gnps_results_for_endo_negM933R151ID681proc.csv,exo_pos/proc_hmdb/hmdb_results_for_endo_negM933R151ID681proc.csv,,,,,,,,,,,,,,,present,,,,
2999,endo_negM213R248ID901,213.111541748047,247.83279,247.83279,423857.3981934,30,pos,ms2_spectra_EXOpos/insilico/peakfiles_ms2/Peaks_0901.txt,no ms1 peaks in QC,exo_pos_sirius/coconut_results_for_negM213R248ID901_structure.csv,endo_negM213R248ID905,247.83279,247.83279,ms2_spectra_EXOpos.mzML,exo_pos/proc_mbank/mbank_results_for_endo_negM213R248ID905proc.csv,exo_pos/proc_gnps/gnps_results_for_endo_negM213R248ID905proc.csv,exo_pos/proc_hmdb/hmdb_results_for_endo_negM213R248ID905proc.csv,C11H16O4,C1CCC(=O)CCOC(=O)CC(=O)CC1,162884944,"oxacyclododecane-2,4,10-trione",[],SIRIUS,1.0,3.0,,,,,CANOPUS,,present,,,,
3056,endo_negM361R82ID958,361.146545410156,81.707025,81.69890025,114486.4384766,30,pos,ms2_spectra_EXOpos/insilico/peakfiles_ms2/Peaks_0958.txt,no ms1 peaks in QC,exo_pos_sirius/coconut_results_for_negM361R82ID958_structure.csv,endo_negM361R82ID962,75.960252,87.423678,ms2_spectra_EXOpos.mzML,exo_pos/proc_mbank/mbank_results_for_endo_negM361R82ID962proc.csv,exo_pos/proc_gnps/gnps_results_for_endo_negM361R82ID962proc.csv,exo_pos/proc_hmdb/hmdb_results_for_endo_negM361R82ID962proc.csv,C14H26O9,CCCCOC(=O)CC(CO)OC1C(C(C(C(O1)CO)O)O)O,163044141,"butyl 4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate",[],SIRIUS,1.0,3.0,,Lipids and lipid-like molecules,Fatty Acyls,Fatty acid esters,CANOPUS,,present,,,,
3093,endo_negM213R249ID995,213.147689819336,249.100854,249.100854,846036.9433594,30,pos,ms2_spectra_EXOpos/insilico/peakfiles_ms2/Peaks_0995.txt,no ms1 peaks in QC,exo_pos_sirius/coconut_results_for_negM213R249ID995_structure.csv,endo_negM213R249ID999,249.100854,249.100854,ms2_spectra_EXOpos.mzML,exo_pos/proc_mbank/mbank_results_for_endo_negM213R249ID999proc.csv,exo_pos/proc_gnps/gnps_results_for_endo_negM213R249ID999proc.csv,exo_pos/proc_hmdb/hmdb_results_for_endo_negM213R249ID999proc.csv,C12H20O3,CCCCCCCCC(C#CC(=O)O)O,2748034,4-hydroxydodec-2-ynoic acid,['AKOS004903483'],SIRIUS,1.0,3.0,,Lipids and lipid-like molecules,Fatty Acyls,,CANOPUS,,present,,,,