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Analysis: UHPLC HESI POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
11-Aminoundecanoic acid11-Aminoundecanoic acidME11728317083C193256.49202.1803
11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluo...-ME117284228786C1466415.56437.2331
1,2,3-Trihydroxybenzene1,2,3-TrihydroxybenzeneME1172781057C011081.01127.0392
1,2,6-Hexanetriol-ME1172797823C203347.06135.1018
1,2-Diamino-4-nitrobenzene-ME1172805111791C1938416.40154.0613
12-Hydroxydodecanoic acid12-Hydroxy lauric acidME11728579034C0831711.24217.1799
1,3,8-NaphthalenertriolNaphthalene-1,3,8-triolME117281439428C0117311.06177.0547
1,4-NaphthoquinoneNaphthoquinoneME1172828530C026177.82159.0441
1-Aminocyclopropane-1-carboxylate1-Aminocyclopropanecarboxylic acidME117286535C012341.03102.0556
1-Hydroxy-2-methyl-2-butenyl 4-diphosphate-ME1172875281976C118110.99263.0084
1-Octanal_1CaprylaldehydeME117288454C0154511.05129.1277
1-Octanal_2CaprylaldehydeME117289454C0154513.30129.1277
1-Octanal_3CaprylaldehydeME117290454C015458.65129.1277
1-Phenylethylamine-ME1172917408C024557.15122.0968
1-Pyrroline-2-carboxylate_11-Pyrroline-2-carboxylic acidME117292440046C035642.14114.0554
1-Pyrroline-2-carboxylate_21-Pyrroline-2-carboxylic acidME117293440046C035641.06114.0554
2,2-Dimethyl-8-prenylchromene 6-carboxylic acid2,2-Dimethyl-8-prenylchromene 6-carboxylic acidME117295441962C090039.40273.1484
2,3-DimethylmaleateDimethyl maleateME1172965459894C009221.03145.0498
2,4-Dichlorobenzoate2,4-Dichlorobenzoic acidME1172974294268C0667018.10190.9652
2,4-DihydroxypteridineLumazineME11729810250C0321217.98165.0416
2-Aceto-2-hydroxybutanoate2-AcetolactateME11729921C006590.99147.0653
2-Amino-5-chlorophenol-ME11730091591C206697.79144.0208
(2E,6E)-Farnesol2E,6E-FarnesolME117272445070C0112613.41223.2057
2-Ethylhexyl phthalate_1Monoethylhexyl phthalic acidME117301-C0334312.94279.1591
2-Ethylhexyl phthalate_2Monoethylhexyl phthalic acidME117302-C0334316.18279.1591
2-Hydroxyfelbamate_12-HydroxyfelbamateME11730310400039C165821.77255.0975
2-Hydroxyfelbamate_22-HydroxyfelbamateME11730410400039C165821.65255.0975
2-Hydroxymethylclavam-ME1173053050259C173571.09144.0656
2-MaleylacetateMaleylacetic acidME1173065280500C022222.43159.0279
2-Methylisoborneol2-MethylisoborneolME11730716913C2024310.52169.1589
2-(Methylthio)ethanesulfonateMethyl-CoMME117294893C039201.57156.9978
3-(2-Hydroxyphenyl)propanoate_13-(2-Hydroxyphenyl)propanoic acidME1173086930705C0119818.09167.0697
3-(2-Hydroxyphenyl)propanoate_23-(2-Hydroxyphenyl)propanoic acidME1173096930705C0119811.86167.0704
3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-i...-ME11731515944652C2019910.04239.1277
3,4-Dihydroxy-L-phenylalanineDOPAME1173136047C003551.84198.0763
3-(4-Hydroxyphenyl)lactateHydroxyphenyllactic acidME1173109378C036728.69183.0654
3,4-Methylenedioxymethamphetamine3,4-MethylenedioxymethamphetamineME1173141615C075776.66194.1178
(3-Arylcarbonyl)-alanine-ME117273412786C034508.00194.0813
3-Buten-1-amine3-Buten-1-amineME117316443732C122441.4972.0816
3-Butylidene-7-hydroxyphthalidePhthalideME1173175281559C0992112.95205.0861
3-(Dimethylamino)propyl benzoate3-(Dimethylamino)propyl benzoateME1173112249229C141686.95208.1333
3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate-ME117318251872C150579.88373.2735
3-(Hydrohydroxyphosphoryl)pyruvate-ME117312-C0636818.15152.9950
3-Methoxybenzyl alcohol_13-Methoxybenzyl alcoholME11731981437C033529.78139.0755
3-Methoxybenzyl alcohol_23-Methoxybenzyl alcoholME11732081437C033528.57139.0755
3-Methyl-2-oxobutanoic acid_1Ketoisovaleric acidME11732149C001411.01117.0550
3-Methyl-2-oxobutanoic acid_2Ketoisovaleric acidME11732249C001417.39117.0553
3-Oxododecanoic acid_13-Oxododecanoic acidME117323439717C0236711.89215.1643
3-Oxododecanoic acid_23-Oxododecanoic acidME117324439717C0236710.31215.1643
3-Oxohexobarbital3-OxohexobarbitalME117325439745C025173.06252.1109
3-tert-Butyl-5-methylcatechol_13-tert-Butyl-5-methylcatecholME11732666095C0392910.36181.1223
3-tert-Butyl-5-methylcatechol_23-tert-Butyl-5-methylcatecholME11732766095C039299.24181.1224
3-tert-Butyl-5-methylcatechol_33-tert-Butyl-5-methylcatecholME11732866095C039299.86181.1223
4-Aminobiphenyl4-AminobiphenylME1173297102C1099812.04170.0966
4-Aminobutanoategamma-Aminobutyric acidME117330119C003341.08104.0713
4-Heptyloxyphenol4-HeptyloxyphenolME11733125641C1423614.72209.1538
4-Hydroxy-2-butynal_14-Hydroxybut-2-ynalME117332439778C026481.0185.0291
4-Hydroxy-2-butynal_24-Hydroxybut-2-ynalME117333439778C026481.6985.0290
4-Hydroxybutanoic acid4-Hydroxybutyric acidME11733410413C009892.67105.0552
4-Hydroxyphenylacetate_14-Hydroxyphenyl acetateME117335127C006429.05153.0547
4-Hydroxyphenylacetate_24-Hydroxyphenyl acetateME117336127C006428.60153.0547
4-Methylene-L-glutamine4-Methylene-glutamineME117337439401C011091.03159.0766
4-Oxoproline_14-Oxo-prolineME117338107541C018770.96130.0502
4-Oxoproline_24-Oxo-prolineME117339107541C018772.26130.0501
5,6-DihydrouracilDihydrouracilME117340649C004291.42115.0507
5-Nitro-ortho-anisidine2-Methoxy-5-nitroanilineME1173417447C194692.07169.0610
5-Oxo-1,2-campholide5-Oxo-1,2-campholideME117342439864C029528.75183.1018
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,...-ME117271-C0487512.48294.2062
6-Acetamido-3-oxohexanoate_1-ME117343440086C036822.06188.0919
6-Acetamido-3-oxohexanoate_2-ME117344440086C036823.19188.0919
6-endo-Hydroxycineole_16-endo-HydroxycineoleME1173456857383C0309211.06171.1381
6-endo-Hydroxycineole_26-endo-HydroxycineoleME1173466857383C0309210.74171.1381
6-Methoxymellein-ME11734783412C023818.99209.0811
(6S,9R)-Vomifoliol(6S,9R)-VomifoliolME1172745280462C0176010.50225.1486
7,10,13,16-DocosatetraenoylethanolamineAdrenoyl-EAME1173485282273C1382915.44376.3207
7,8-Diaminononanoate7,8-Diaminononanoic acidME117349652C010370.96189.1599
8-Amino-7-oxononanoate8-Amino-7-oxononanoic acidME117350173C010927.22188.1282
9,10-Phenanthroquinone_19,10-PhenanthroquinoneME1173516763C032431.06209.0602
9,10-Phenanthroquinone_29,10-PhenanthroquinoneME1173526763C0324311.05209.0600
AbietateAbietic acidME11735310569C0608712.19303.2318
AcetylagmatineAcetylagmatineME117354439661C0213115.03173.1387
AdenineAdenineME117355190C001471.87136.0620
AllantoinAllantoinME117356204C015511.07159.0513
Allopumiliotoxin 267A_1-ME1173575470308C2003411.72268.2271
Allopumiliotoxin 267A_2-ME1173585470308C2003412.04268.2271
alpha-Amylcinnamaldehyde-ME11735931209C1228812.71203.1432
alpha-D-Galactosyl-N-acetyllactosamineGalactosyl-N-acetyllactosamineME117360440339C044281.17546.2036
alpha-Iononealpha-IononeME1173615282108C1228614.74193.1589
alpha-Irone_1alpha-IroneME1173625371002C0969012.82207.1746
alpha-Irone_2alpha-IroneME1173635371002C0969012.51207.1745
alpha-Irone_3alpha-IroneME1173645371002C0969012.39207.1745
alpha-SinensalSinensalME1173655281534C0972912.58219.1744
AmphetamineDextroamphetamineME1173663007C075147.84136.1123
Anandamide_1Arachidonoyl-EAME1173675281969C1169514.44348.2895
Anandamide_2Arachidonoyl-EAME1173685281969C1169514.77348.2895
ApioleApioleME11736910659C1042911.06223.0965
Auricularine_1AuricularineME117370441990C0904315.80495.3477
Auricularine_2AuricularineME117371441990C0904315.48495.3484
Auricularine_3AuricularineME117372441990C0904316.21495.3479
Auricularine_4AuricularineME117373441990C0904316.66495.3478
Auricularine_5AuricularineME117374441990C0904314.62495.3488
Auricularine_6AuricularineME117375441990C0904314.98495.3489
Bakkenolide ABakkenolide AME117376442173C0935012.51235.1693
BenzamideBenzamideME1173772331C098158.29122.0604
Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate-ME117378440386C045617.40209.1168
Benzyl alcoholBenzyl alcoholME117379244C005569.97109.0654
beta-Citryl-L-glutamateBeta-Citryl-glutamic acidME117380189741C207753.79322.0767
Bis(1-aziridinyl)morpholinophosphine sulfide_1-ME11738162432C1934717.01234.0820
Bis(1-aziridinyl)morpholinophosphine sulfide_2-ME11738262432C193479.10234.0818
Bis(2-chloro-1-methylethyl)ether-ME1173837944C1935018.39171.0346
Bis(2-chloroethyl)ether-ME1173848115C146882.77143.0018
(+)-Bornane-2,5-dione_1Bornane-2,5-dioneME11726520218C0303711.45167.1068
(+)-Bornane-2,5-dione_2Bornane-2,5-dioneME11726620218C0303714.71167.1069
(+)-Bornane-2,5-dione_3Bornane-2,5-dioneME11726720218C0303713.74167.1069
(+)-Bornane-2,5-dione_4Bornane-2,5-dioneME11726820218C0303715.06167.1069
BotrydialBotrydialME117385185781C0962210.80311.1852
BrunfelsamidineBrunfelsamidineME1173865281683C1013317.96110.0717
Buddledin A_1Buddledin AME1173875281514C0962312.78277.1798
Buddledin A_2Buddledin AME1173885281514C0962310.74277.1796
Butanoylphosphate-ME117389266C025272.67169.0252
Butopyronoxyl_1-ME11739010760C1914211.62227.1278
Butopyronoxyl_2-ME11739110760C1914212.75227.1277
Canthin-6-oneCanthin-6-oneME11739297176C0909818.10111.0395
Capsi-amide_1CapsiamideME11739347346C1751513.93270.2792
Capsi-amide_2CapsiamideME11739447346C1751512.96270.2793
Capsi-amide_3CapsiamideME11739547346C1751514.77270.2792
CarboxynorspermidineCarboxynorspermidineME11739644229223C1817417.95176.1396
(-)-CarvoneCarvoneME117257439570C017679.97151.1119
CatecholPyrocatecholME117397289C000900.92111.0439
Cerulenin_1CeruleninME1173985282054C120586.44224.1282
Cerulenin_2CeruleninME1173995282054C120587.02224.1281
CinnamaldehydeCinnamaldehydeME117400637511C009038.46133.0651
cis-1,2-Dihydronaphthalene-1,2-diol_1(1R,2S)-1,2-Dihydronaphthalene-1,2-diolME117401440294C0431410.03163.0755
cis-1,2-Dihydronaphthalene-1,2-diol_2(1R,2S)-1,2-Dihydronaphthalene-1,2-diolME117402440294C0431412.83163.0755
cis-1,2-Dihydronaphthalene-1,2-diol_3(1R,2S)-1,2-Dihydronaphthalene-1,2-diolME117403440294C0431411.71163.0755
cis-1,2-Dihydronaphthalene-1,2-diol_4(1R,2S)-1,2-Dihydronaphthalene-1,2-diolME117404440294C043149.88163.0755
cis-4,5-Dihydroxy-4,5-dihydropyrene-ME1174059543280C182496.95119.0496
cis-Aconitatecis-Aconitic acidME117406643757C004172.33175.0240
Civetol-ME1174075364514C1781513.32253.2527
ConiineConiineME1174089985C065237.43128.1437
CreatineCreatineME117409586C003001.18132.0770
CreatinineCreatinineME117410588C007911.21114.0666
CrotanecineCrotanecineME117411394146C102842.18172.0970
Cryptopleurine-ME11741292765C1058611.24189.6067
Cycloheptanecarboxylic acidCycloheptanecarboxylic acidME11741315091C121048.92143.1068
Cyclohexane-1,3-dione_1Cyclohexane-1,3-dioneME11741410434C0106610.71113.0601
Cyclohexane-1,3-dione_2Cyclohexane-1,3-dioneME11741510434C010667.18113.0602
Cyclohexane-1,3-dione_3Cyclohexane-1,3-dioneME11741610434C010663.99113.0602
CyclohexanoneCyclohexanoneME1174177967C004146.9999.0811
CyclohexylsulfamateCyclamic acidME1174187533C028247.59180.0699
CytidineCytidineME1174196175C004751.97244.0929
CytosineCytosineME117420597C003801.97112.0510
D-2-Hydroxyisocaproate_1D-Leucic acidME117421439960C032646.72133.0862
D-2-Hydroxyisocaproate_2D-Leucic acidME117422439960C032648.93133.0861
D-2-Hydroxyisocaproate_3D-Leucic acidME117423439960C032648.57133.0862
DacarbazineDacarbazineME1174245353562C069367.03183.0993
DanieloneDanieloneME117425146167C106747.24213.0760
D-CathinoneCathinoneME11742662258C083016.90150.0915
Decanoic acidCapric acidME1174272969C015719.96173.1538
DeoxyriboseDeoxyriboseME1174285460005C018011.05135.0652
Desflurane-ME11742942113C0751918.09169.0090
Di(2-ethylhexyl) adipateDiethylhexyl adipateME1174307641C1424015.77371.3155
Diacetyl_1DiacetylME117431650C007412.6887.0448
Diacetyl_2DiacetylME117432650C0074110.0387.0448
Diacetyl_3DiacetylME117433650C007411.0387.0448
Dibasic sodium phosphate-ME11743424203C135580.96142.9483
DichloromethaneDichloromethaneME1174356344C0227118.1084.9602
DicyclohexylamineN,N-DicyclohexylamineME1174367582C146869.70182.1905
DiethanolamineDiethanolamineME1174378113C067720.97106.0868
Dihydro-4,4-dimethyl-2,3-furandione2-DehydropantolactoneME11743839C011250.99129.0546
Diisononyl phthalate_1Diisononyl phthalateME117439590836C1522117.46419.3155
Diisononyl phthalate_2Diisononyl phthalateME117440590836C1522117.59419.3156
Diisopropyl phosphate-ME11744121884945C031137.23183.0779
DIMBOA2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-oneME1174422358C047206.54212.0555
Dinitrochlorobenzene-ME1174436C143972.78202.9864
Dinitrosopentamethylenetetramine_1-ME117444-C194091.98187.0942
Dinitrosopentamethylenetetramine_2-ME117445-C194096.91187.0942
DodecanamideDodecanamideME11744614256C1383111.21200.2010
Dodecanoic acidLauric acidME1174473893C0267910.98201.1850
Dodemorph-ME11744861899C1878614.14282.2793
DopamineDopamineME117449681C037582.22154.0865
(E)-4-(Trimethylammonio)but-2-enoate_1(E)-4-(Trimethylammonio)but-2-enoateME1172755462194C041141.34144.1021
(E)-4-(Trimethylammonio)but-2-enoate_2(E)-4-(Trimethylammonio)but-2-enoateME1172765462194C0411411.91144.1021
Ephedrine_1EphedrineME1174509294C015756.68166.1228
Ephedrine_2EphedrineME1174519294C015757.19166.1218
Ethyl 3-(N-butylacetamido)propionate-ME117453104150C188308.46216.1596
Ethyl isovalerate_1Ethyl isovalerateME1174547945C122909.07131.1069
Ethyl isovalerate_2Ethyl isovalerateME1174557945C122907.48131.1070
Ethyl (R)-3-hydroxyhexanoateEthyl (R)-3-hydroxyhexanoateME117452440150C0386410.03161.1174
Ethyl tiglate_1Ethyl tiglateME1174565281163C084878.86129.0913
Ethyl tiglate_2Ethyl tiglateME1174575281163C084878.06129.0913
FagomineFagomineME11745872259C101441.60148.0969
Furfuryl alcohol2-FuranmethanolME1174597361C204411.0299.0446
GallateGallic acidME117460370C014246.15171.0289
gamma-Coniceinegamma-ConiceineME117461442632C101387.20126.1280
gamma-Undecalactonegamma-UndecalactoneME1174627714C0857111.50185.1537
GenipinGenipinME117463442424C097807.65227.0911
GeosminGeosminME11746429746C1628611.01183.1745
Geranyl formate_1-ME1174655282109C122948.67183.1382
Geranyl formate_2-ME1174665282109C122949.55183.1382
Geranyl formate_3-ME1174675282109C1229411.62183.1382
GlutathioneGlutathioneME117468124886C000511.99308.0909
GlycerolGlycerolME117469753C001161.0493.0552
Glycerone phosphateDihydroxyacetone phosphateME117470668C0011118.09171.0057
Glycidyl stearate-ME11747162642C1942715.16341.3050
Glycine_1GlycineME117472750C000370.9476.0401
Glycine_2GlycineME117473750C000371.7576.0401
GlycocholateGlycocholic acidME11747410140C019219.36466.3159
GuanethidineGuanethidineME1174753518C0703614.67199.1910
Heptadecatrienoic acidHeptadecatrienoic acidME11747616061034C163449.59265.2159
HercynineHercynineME1174775459798C055758.84199.1305
HexadecasphinganineC16 SphinganineME117478656816C1391514.21274.2740
Hexanoic acidCaproic acidME1174798892C015857.08117.0914
HexylamineHexylamineME1174808102C083066.65102.1282
HistamineHistamineME117481774C003880.93112.0874
(-)-HygrolineHygrolineME117258442642C101527.49144.1385
HypoxanthineHypoxanthineME117482790C002622.42137.0461
IndicaxanthinIndicaxanthinME1174836096870C085496.61309.1083
IsofenphosIsofenphosME11748432872C110022.95346.1246
Isopropalin-ME11748536606C190636.66310.1757
IsoquinolineIsoquinolineME1174868405C063237.17130.0654
Isovalerylcarnitine_1CAR 4:0;3MeME1174876426851C208267.72246.1700
Isovalerylcarnitine_2CAR 4:0;3MeME1174886426851C2082610.35246.1700
L-AlanineAlanineME1174895950C000410.9790.0557
L-ArginineArginineME1174906322C000620.95175.1192
L-AsparagineAsparagineME1174916267C001521.58133.0611
L-AspartateAspartic acidME1174925960C000490.94134.0450
Latia luciferin_1Latia luciferinME1174935280505C0229311.57237.1850
Latia luciferin_2Latia luciferinME1174945280505C0229312.22237.1850
Latia luciferin_3Latia luciferinME1174955280505C0229311.86237.1850
Latia luciferin_4Latia luciferinME1174965280505C0229311.34237.1850
L-CarnitineCarnitineME117497288C003181.24162.1126
L-CitrullineCitrullineME1174989750C003271.03176.1031
L-CysteateCysteic acidME1174997140381C005061.60170.0126
Leukotriene A4LTA4ME1175005280383C009099.52319.2266
L-GlutamateGlutamic acidME11750133032C000251.02148.0606
L-GlutamineGlutamineME1175025961C000640.96147.0766
L-HistidineHistidineME1175036274C001350.94156.0770
LicheninLicheninME117504439241C004781.03163.0602
LidocaineLidocaineME1175053676C070738.65235.1805
(-)-Limonene_1LimoneneME117259439250C0052110.54137.1326
(-)-Limonene_2LimoneneME117260439250C005219.73137.1326
L-KynurenineKynurenineME117506161166C003286.75209.0921
L-Leucine_1LeucineME1175076106C001233.35132.1022
L-Leucine_2LeucineME1175086106C001232.96132.1022
L-Leucine_3LeucineME1175096106C001236.46132.1022
L-LysineLysineME1175105962C000470.85147.1130
L-MetanephrineL-MetanephrineME117511688084C055886.53198.1126
L-MethionineMethionineME1175126137C000731.85150.0584
L-Methionine S-oxide_1Methionine sulfoxideME117513158980C029891.84166.0534
L-Methionine S-oxide_2Methionine sulfoxideME117514158980C029891.04166.0534
L-Octanoylcarnitine_1CAR 8:0ME11751511953814C0283811.83288.2170
L-Octanoylcarnitine_2CAR 8:0ME11751611953814C0283811.72288.2170
L-PhenylalaninePhenylalanineME1175176140C000796.69166.0864
L-ProlineProlineME117518145742C001481.13116.0711
L-RhamnoseRhamnoseME11751925310C005070.99165.0759
L-ThreonineThreonineME1175206288C001880.98120.0659
L-TryptophanTryptophanME1175216305C000787.36205.0973
L-Tryptophanamide_1TryptophanamideME117522439356C0097717.06204.1133
L-Tryptophanamide_2TryptophanamideME117523439356C0097715.99204.1133
L-TyrosineTyrosineME1175246057C000823.94182.0815
LucidulineLucidulineME117525442480C0987214.60208.1698
L-Valine_1ValineME1175266287C001831.25118.0867
L-Valine_2ValineME1175276287C001831.46118.0867
Magnesium dipropionate-ME1175286453238C183847.74171.0498
Mandelonitrile2-Hydroxy-2-phenylacetonitrileME11752910758C005611.89134.0603
MannitolMannitolME1175306251C003920.99183.0866
(-)-MenthoneMenthoneME11726126447C008439.84155.1431
(-)-Menthyl acetate_1Menthyl acetateME11726227867C0987013.30199.1694
(-)-Menthyl acetate_2Menthyl acetateME11726327867C0987011.24199.1696
Mephentermine_1MephentermineME1175313677C078899.02164.1435
Mephentermine_2MephentermineME1175323677C078899.56164.1435
Methamphetamine_1MethamphetamineME11753310836C071648.62150.1280
Methamphetamine_2MethamphetamineME11753410836C071647.77150.1279
Methyl 2-diazoacetamidohexonateMethyl 2-diazoacetamidohexonateME117535439447C012237.48215.1256
MethyleugenolMethyleugenolME1175377127C1045411.24179.1068
Methyl farnesoate-ME1175365275508C1650312.61251.2006
MexiletineMexiletineME1175384178C072207.26180.1384
ML-236CML 236CME117539173650C1404314.53291.1955
Montanin AMontanin AME117540442061C0913612.93313.1434
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME11754369698C0584210.16153.0660
N6-Methyl-L-lysineN(6)-MethyllysineME117544164795C027280.94161.1287
N-Acetyl-L-2-amino-6-oxopimelate-ME117545440719C055391.58232.0816
N-Acetyl-L-glutamate 5-semialdehydeN-Acetyl-glutamate 5-semialdehydeME117546192878C012501.43174.0764
N-AcetylornithineN-AcetylornithineME117547439232C004371.27175.1079
N-(Acetyloxy)benzenamineN-(Acetyloxy)benzenamineME117541153367C027091.78152.0697
NandroloneNandroloneME1175489904C072549.53275.2008
Naphthalene-1,2-diolNaphthalene-1,2-diolME11754911318C0301214.53161.0599
N-CyclohexylformamideN-CyclohexylformamideME11755013017C115190.92128.1073
N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine-ME117551597195C1987211.12167.0926
N-Heptanoylhomoserine lactoneN-Heptanoyl-homoserine lactoneME117552443437C1184410.47214.1438
Nicotinamide_1NiacinamideME117553936C001532.08123.0557
Nicotinamide_2NiacinamideME117554936C001531.79123.0557
NitramineN-Methyl-N-picrylnitramineME11755510178C1016314.64170.1542
N-MethylanilineN-MethylanilineME1175567515C022996.69108.0813
N-Methyl-N,4-dinitrosoaniline-ME11755760991C194526.70166.0621
N-MethylpelletierineMethylisopelletierineME11755886786C061846.64156.1386
N,N-Dihydroxy-L-tyrosineN,N-Dihydroxy-tyrosineME1175425461147C155036.72214.0711
Nona-2,6-dienal-ME117559643731C0849910.07139.1119
Nonane-4,6-dioneNonane-4,6-dioneME11756026454C024459.75157.1225
Nonanoic acidPelargonic acidME1175618158C016019.19159.1381
(+)-Norephedrine_1PhenylpropanolamineME11726926934C023438.24152.1071
(+)-Norephedrine_2PhenylpropanolamineME11727026934C023437.39152.1071
N-Phenyl-1-naphthylamine_1-ME1175627013C1440513.03220.1122
N-Phenyl-1-naphthylamine_2-ME1175637013C1440516.07220.1123
N-Phenyl-1-naphthylamine_3-ME1175647013C1440516.70220.1124
N-Trimethyl-2-aminoethylphosphonate_1-ME1175651014C064597.99169.0860
N-Trimethyl-2-aminoethylphosphonate_2-ME1175661014C064598.22169.0861
Oblongolide_1OblongolideME117567176630C0951913.65221.1537
Oblongolide_2OblongolideME117568176630C0951912.30221.1536
O-ButanoylcarnitineCAR 4:0ME117569213144C028627.33232.1544
OctadecanamideStearamideME11757031292C1384615.18284.2947
Octanoic acid_1Caprylic acidME117571379C064238.76145.1224
Octanoic acid_2Caprylic acidME117572379C064238.60145.1224
OctylamineOctylamineME1175738143C017408.48130.1593
O-Decanoyl-L-carnitine_1CAR 10:0ME11757411953821C0329912.84316.2483
O-Decanoyl-L-carnitine_2CAR 10:0ME11757511953821C0329911.91316.2483
O-PropanoylcarnitineCAR 3:0ME117576188824C030176.80218.1387
OrthophosphatePhosphoric acidME117577-C000090.9698.9848
O-Succinyl-L-homoserineo-SuccinylhomoserineME117578439406C011180.93220.0816
Otonecine_1OtonecineME1175795281740C103562.03186.1126
Otonecine_2OtonecineME1175805281740C103563.10186.1126
Otonecine_3OtonecineME1175815281740C103568.02186.1126
Otonecine_4OtonecineME1175825281740C103569.66186.1126
OxandroloneOxandroloneME1175835878C0734611.60307.2262
Oxidized Latia luciferin4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanoneME117584519382C0352712.66195.1745
p-Aminobenzamidine dihydrochloride-ME11758575626C1162818.09208.0394
p-Cymene_1p-CymeneME1175867463C0657510.81135.1170
p-Cymene_2p-CymeneME1175877463C065758.26135.1171
p-Cymene_3p-CymeneME1175887463C065759.99135.1170
p-Cymene_4p-CymeneME1175897463C0657511.96135.1170
Pentachloroethane-ME1175906419C194960.93200.8595
PentalenenePentaleneneME117591194140C0184112.56205.1953
PhenacetinPhenacetinME1175924754C075917.50180.1020
Phendimetrazine_1PhendimetrazineME11759330487C0790410.11192.1384
Phendimetrazine_2PhendimetrazineME11759430487C079047.42192.1384
PhenmetrazinePhenmetrazineME1175954762C074327.17178.1228
Phenylacetaldehyde_1PhenylacetaldehydeME117597998C006019.85121.0653
Phenylacetaldehyde_2PhenylacetaldehydeME117598998C0060112.74121.0652
Phenyl acetatePhenyl acetateME11759631229C005489.80137.0599
Phenylacetylglutaminealpha-N-PhenylacetylglutamineME11759992258C0414811.62265.1182
Phenylethyl alcohol_12-PhenylethanolME1176006054C058536.85123.0808
Phenylethyl alcohol_22-PhenylethanolME1176016054C058539.90123.0807
Phenylethylmalonamide_1PhenylethylmalonamideME11760223611C074993.11207.1129
Phenylethylmalonamide_2PhenylethylmalonamideME11760323611C074996.57207.1131
PhenylpyruvatePhenylpyruvic acidME117604997C001663.94165.0548
PhthalatePhthalic acidME1176051017C016067.79167.0344
PhytuberinPhytuberinME117606442387C0970911.25295.1905
Piperidine_1PiperidineME1176078082C017463.3586.0970
Piperidine_2PiperidineME1176088082C017463.0886.0970
Piperidine_3PiperidineME1176098082C0174617.4786.0971
Piperidine_4PiperidineME1176108082C0174616.6586.0971
Piperidine_5PiperidineME1176118082C017462.3286.0970
Piperidione_1PiperidioneME1176126465C177306.48170.1177
Piperidione_2PiperidioneME1176136465C177307.85170.1177
Pirbuterol_1PirbuterolME1176144845C078076.56241.1546
Pirbuterol_2PirbuterolME1176154845C0780714.92241.1537
Portulacaxanthin I-ME1176166325831C085644.71325.1032
Precocene II_1Precocene IIME11761712565C0901812.48221.1173
Precocene II_2Precocene IIME11761812565C0901811.83221.1172
PropanoatePropionic acidME1176191032C001631.0375.0449
Prostaglandin B1PGB1ME1176205280388C009599.48337.2368
Pseudopelletierinepsi-PelletierineME11762111096C108657.68154.1228
PutrescinePutrescineME1176221045C001340.8389.1080
p-Xylenep-XyleneME1176237809C0675614.74107.0861
Pyridoxal_1PyridoxalME1176241050C002509.55168.0656
Pyridoxal_2PyridoxalME1176251050C002502.24168.0657
Pyridoxamine_1PyridoxamineME1176261052C0053416.53169.0974
Pyridoxamine_2PyridoxamineME1176271052C005340.99169.0974
Pyridoxine_1PyridoxineME1176281054C003141.84170.0814
Pyridoxine_2PyridoxineME1176291054C003147.45170.0813
QuercetinQuercetinME1176305280343C003897.21303.0503
RetinoateRetinoic acidME117631444795C007779.45301.2159
RhodanineRhodanineME1176321201546C0728018.11133.9724
S 1033-ME117633-C1545012.29361.2349
(S)-2-Hydroxypropylphosphonate-ME11727725244355C064521.16141.0311
S-AcetyldihydrolipoamideS-AcetyldihydrolipoamideME1176341076C011366.72250.0923
S-Allyl-L-cysteineS-AllylcysteineME1176359793905C167593.62162.0584
Sinapyl alcoholSinapyl alcoholME1176365280507C023259.10211.0966
Sodium chlorate-ME117637516902C187650.89106.9511
(-)-Solenopsin A-ME11726472523C1678214.16254.2844
SpermidineSpermidineME1176381102C003150.76146.1653
Succinic anhydrideSuccinic anhydrideME1176397922C195242.78101.0239
SuccinylprolineSuccinylprolineME117640194156C117111.90216.0865
SulcatoneSulcatoneME1176419862C072878.41127.1121
TaurineTaurineME1176421123C002450.96126.0223
TecostanineTecostanineME117643120773C0998911.45184.1699
TetralinTetralinME1176448404C1411410.05133.1014
Thiodiacetic acidThiodiacetic acidME11764531277C1487218.27151.0054
Thiomorpholine 3-carboxylateThiomorpholine-3-carboxylic acidME117646440159C039011.82148.0428
Thymyl acetate_1Thymol acetateME11764768252C0990911.69193.1226
Thymyl acetate_2Thymol acetateME11764868252C0990911.25193.1228
Toluene-cis-dihydrodiol(1S,2R)-3-Methylcyclohexa-3,5-diene-1,2-diolME1176491141C045928.78127.0757
Tos-Lys-CH2Cl-ME11765073094C0089610.03333.1041
trans-Cinnamate_1trans-Cinnamic acidME117651444539C004239.10149.0599
trans-Cinnamate_2trans-Cinnamic acidME117652444539C0042311.93149.0599
Tributyl phosphateTributyl phosphateME11765331357C1443911.80267.1719
TriethanolamineTriethanolamineME1176547618C067711.02150.1127
Trimethylamine N-oxideTrimethylamine N-oxideME1176551145C011041.2276.0765
Tris(butoxyethyl)phosphate_1-ME1176566540C1444612.00399.2507
Tris(butoxyethyl)phosphate_2-ME1176576540C1444617.35399.2507
Tris(butoxyethyl)phosphate_3-ME1176586540C1444615.73399.2507
Tromethamine2-Amino-2-methylol-propane-1,3-diolME1176596503C071820.95122.0816
Tropine_1PseudotropineME1176608424C007298.44142.1228
Tropine_2PseudotropineME1176618424C007293.61142.1228
Tropinone_1TropinoneME117662446337C007836.94140.1072
Tropinone_2TropinoneME117663446337C0078317.59140.1072
Tropinone_3TropinoneME117664446337C0078315.02140.1073
Tropinone_4TropinoneME117665446337C0078317.29140.1073
Tropinone_5TropinoneME117666446337C0078316.39140.1073
Tropinone_6TropinoneME117667446337C0078314.70140.1072
Trp-P-1-ME1176685284474C193068.94212.1184
TussilagineTussilagineME117669185071C1041110.04200.1282
TyramineTyramineME1176705610C004836.91138.0915
Tyr-OEtEthyl tyrosinateME11767170364C014586.72210.1126
Undecanoic acid_1Undecylic acidME1176728180C1771510.41187.1694
Undecanoic acid_2Undecylic acidME1176738180C1771510.26187.1695
Uracil_1UracilME1176741174C001063.23113.0349
Uracil_2UracilME1176751174C001061.75113.0346
UrateUric acidME1176761175C003662.16169.0358
UridineUridineME1176776029C002993.23245.0769
Urocanate_1Urocanic acidME1176781549103C007853.49139.0505
Urocanate_2Urocanic acidME1176791549103C007852.41139.0506
Vermelone_1-ME117680173699C0162414.53179.0704
Vermelone_2-ME117681173699C016249.19179.0705
Xanthan-ME1176837107C0146411.68183.0807
XanthineXanthineME1176841188C003852.88153.0408
ZingeroneZingeroneME11768531211C1749711.86195.1018
ZoxazolamineZoxazolamineME1176866103C1384118.13169.0168


Analysis: UHPLC HESI NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1,11-Undecanedicarboxylic acidTridecanedioic acidME11769510458-10.25243.1602
1,3,4-Trigalloyl-beta-D-glucopyranose-ME117696--7.72635.0883
1,3,7-Trimethyluric acid1,3,7-Trimethyluric acidME11769779437C163611.01209.0667
1,4-Ipomeadiol1,4-IpomeadiolME117698171233-10.15169.0871
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one-ME1176996710762-11.76323.2230
1-Isothiocyanato-8-(methylthio)octane-ME117700--1.98216.0876
1-Naphthaleneacetic acid_1-ME1177016862-8.67185.0567
1-Naphthaleneacetic acid_2-ME1177026862-15.06185.0580
(1R,3S,4S,6R)-6,9-Dihydroxyfenchone 6-O-b-D-glucos...-ME117689--8.44345.1555
1-(sn-Glycero-3-phospho)-1D-myo-inositolsn-Glycero-3-phosphoinositolME11769445480545C012253.13333.0575
2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-en...-ME117703--0.95219.0453
2,3-Diaminosalicylic acid2,3-Diaminosalicylic acidME11770553481637-2.01167.0463
2,4-Dihydroxyacetophenone 5-sulfate-ME117706--8.13230.9968
2',5'-Dihydroxychalcone_1-ME1177075851813-12.74239.0673
2',5'-Dihydroxychalcone_2-ME1177085851813-11.73239.0673
2-(acetylamino)-1,5-anhydro-2-deoxy-3-O-b-D-galact...-ME11770422833592-6.51364.1275
2-Amino-5,6-dichloro-3,4,-dihydroquinazoline-ME117709--1.83213.9899
2-Aminomuconic acid2-Aminomuconic acidME1177105459864C0222014.94156.0316
2-Chloromaleylacetate2-ChloromaleylacetateME1177119543161-1.33190.9731
2-Furoylglycine2-FuroylglycineME11771221863-9.70168.0303
2-Hydroxyadipic acid2-Hydroxyadipic acidME117713193530C023601.01161.0456
2-Hydroxyethanesulfonate2-HydroxyethanesulfonateME1177147866C051230.97124.9916
2-Indolecarboxylic acid-ME11771572899-3.50160.0438
2-Ketobutyric acid3-Methyl pyruvic acidME11771658C001091.01101.0242
2-Methoxystypandrone-ME117717158739-1.56259.0570
2-Methyl-3-ketovaleric acid_12-Methyl-3-ketovaleric acidME117718189028-7.47129.0559
2-Methyl-3-ketovaleric acid_22-Methyl-3-ketovaleric acidME117719189028-7.09129.0559
2-Methylbutyrylglycine_12-MethylbutyrylglycineME117720193872-6.89158.0823
2-Methylbutyrylglycine_22-MethylbutyrylglycineME117721193872-6.85158.0823
2-Methylbutyrylglycine_32-MethylbutyrylglycineME117722193872-6.89158.0823
2-Methylcitric acid2-Methylcitric acidME117723515-3.01205.0355
2-Oxo-3-hydroxy-4-phosphobutanoic acid2-Oxo-3-hydroxy-4-phosphobutanoic acidME11772425245610-8.13212.9792
(2R,3S)-Piscidic acid(2R,3S)-Piscidic acidME117690120693-8.45255.0513
3-(3-Hydroxyphenyl)propanoic acid3-(3-Hydroxyphenyl)propanoic acidME11772591C114579.84165.0560
3,4,5-Trimethoxyphenyl acetate-ME117726276280-7.90225.0771
3-[[5-Methyl-2-(1-methylethyl)cyclohexyl]oxy]-1,2-...-ME117727--11.50229.1809
3a,7a,12b-Trihydroxy-5b-cholanoic acid-ME1177285283869-9.94407.2798
3-Dechloroethylifosfamide_1-ME117729114861-10.78197.0205
3-Dechloroethylifosfamide_2-ME117730114861-0.96197.0222
3-Dechloroethylifosfamide_3-ME117731114861-10.18197.0203
3-Dehydroquinate3-DehydroquinateME117732439351C009442.90189.0406
3-Ethylpyridine-ME11773310823-17.37106.0698
3-Fumarylpyruvate-ME1177345280525-2.69185.0067
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate3-Hydroxy-2-methylpyridine-4,5-dicarboxylateME11773654683777-9.53196.0251
3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid-ME11773512313370-6.44117.0558
3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-oli...-ME117737--11.38309.1744
3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-oli...-ME117738--10.87309.1707
3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-oli...-ME117739--10.96309.1709
3-Hydroxyanthranilic acid3-Hydroxyanthranilic acidME11774086C0063210.29152.0354
3-Hydroxycapric acid_110-Hydroxydecanoic acidME11774126612-9.96187.1341
3-Hydroxycapric acid_210-Hydroxydecanoic acidME11774226612-10.20187.1340
3-Hydroxycapric acid_310-Hydroxydecanoic acidME11774326612-9.82187.1341
3-Hydroxydodecanoic acid3-Hydroxydodecanoic acidME11774494216-11.14215.1654
3-Hydroxyisoheptanoic acid_13-Hydroxyisoheptanoic acidME117745193804-8.78145.0871
3-Hydroxyisoheptanoic acid_23-Hydroxyisoheptanoic acidME117746193804-7.91145.0871
(�)-3-Hydroxynonanoic acid_1-ME117687--9.34173.1184
(�)-3-Hydroxynonanoic acid_2-ME117688--9.65173.1184
3-Hydroxynonyl acetate_1-ME117747234237-10.45201.1496
3-Hydroxynonyl acetate_2-ME117748234237-10.56201.1496
3-keto-Digoxigenin-ME117749--12.30387.2152
3-Mercaptolactate-cysteine disulfide-ME117750193536-7.53239.9973
3-Methoxybenzenepropanoic acid_13-Methoxybenzenepropanoic acidME11775166336-10.14179.0713
3-Methoxybenzenepropanoic acid_23-Methoxybenzenepropanoic acidME11775266336-9.62179.0713
3-Methoxybenzenepropanoic acid_33-Methoxybenzenepropanoic acidME11775366336-10.39179.0713
3-Methylcrotonylglycine3-MethylcrotonylglycineME117754169485-6.83156.0666
3-Methyluric acid3-Methyluric acidME11775511804-2.34181.0369
4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol-ME117758--7.75233.0068
4',5-Dihydroxy-7-methoxy-6-methylflavone_1-ME117756--6.58297.0734
4',5-Dihydroxy-7-methoxy-6-methylflavone_2-ME117757--7.30297.0739
4-Chloro-3,5-dimethoxybenzaldehyde-ME11775912398450-0.96199.0194
4-Hydroxy-2-oxoglutaric acid4-Hydroxy-2-oxoglutaric acidME117760599C011272.48161.0093
4-Hydroxybenzoic acid_14-Hydroxybenzoic acidME117761135C001567.64137.0246
4-Hydroxybenzoic acid_24-Hydroxybenzoic acidME117762135C001569.29137.0245
4-Hydroxydiphenylamine-ME11776331208-1.08184.0746
4-Hydroxyphenylpyruvic acid4-Hydroxyphenylpyruvic acidME117764979C011797.25179.0350
4-Hydroxyprolinecis-4-HydroxyprolineME117765440015C010152.39130.0511
4-Methoxycinnamic acid4-Methoxycinnamic acidME117766699414-9.08177.0559
4-Nitrophenol4-NitrophenolME117767980C008709.59138.0197
5,6-Epoxy-8,11,14-eicosatrienoic acid-ME1177685353351-12.30319.2278
5-Acetylamino-6-amino-3-methyluracil5-Acetylamino-6-amino-3-methyluracilME11776988299C163661.00197.0665
5-Acetylamino-6-formylamino-3-methyluracil5-Acetylamino-6-formylamino-3-methyluracilME117770108214C163650.97225.0618
5-Chloro-6-methoxy-2(3H)-benzoxazolone-ME117771--10.18197.9920
5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene5-Ethynyl-5'-(1-propynyl)-2,2'-bithiopheneME117772176914-1.21226.9965
5-Methylthioribose 1-phosphate_15-Methylthioribose 1-phosphateME11777353477720-2.22259.0072
5-Methylthioribose 1-phosphate_25-Methylthioribose 1-phosphateME11777453477720-5.92259.0088
5-Sulfoxymethylfurfural-ME117775--6.92204.9813
6-Keto-prostaglandin F1a6-Keto-PGF1alphaME1177765280888C059618.97369.2282
7-Hydroxyoctanoic acid_17-Hydroxyoctanoic acidME117777167627-9.04159.1027
7-Hydroxyoctanoic acid_27-Hydroxyoctanoic acidME117778167627-8.87159.1027
7-Hydroxyoctanoic acid_37-Hydroxyoctanoic acidME117779167627-9.46159.1027
7-Hydroxyticlopidine-ME117780--1.82278.0426
8-iso-15-keto-PGE2-ME11778116061134-12.17349.2049
9,12,13-TriHOME_19,12,13-TriHOMEME1177829858729C1483310.43329.2335
9,12,13-TriHOME_29,12,13-TriHOMEME1177839858729C148339.92329.2335
9,12,13-TriHOME_39,12,13-TriHOMEME1177849858729C148339.52329.2336
AllantoinAllantoinME117785204C015511.04157.0368
Alpha-CEHCalpha-CEHCME1177869943542-11.97277.1445
alpha-Fluoro-beta-alanine-ME11778713351-17.38106.0292
Alpha-ketoisovaleric acidKetoisovaleric acidME11778849C001413.80115.0400
Aminoparathion-ME117789220-7.95260.0542
Ammonium lactate-ME11779062358-15.25106.0531
Ammonium peroxydisulfate-ME11779162648-0.81226.9663
Angelicin_1AngelicinME11779210658C090607.69185.0277
Angelicin_2AngelicinME11779310658C090601.00185.0224
AprobarbitalAprobarbitalME1177946464C078268.93209.0949
Arabinonic acidArabinonic acidME117795122045C0087815.32165.0410
Arachidonic acidArachidonic acidME117796444899C0021914.15303.2327
ArecolineArecolineME1177972230C101291.82154.0876
Arginyl-HistidineArg-HisME117798--9.53310.1639
Ascorbic acid_1Vitamin CME11779954670067C000723.15175.0248
Ascorbic acid_2Vitamin CME11780054670067C000721.45175.0249
Azelaic acidAzelaic acidME1178012266C082618.60187.0977
Bentoquatam-ME117802517273-1.55178.9204
Benzoic acidBenzoic acidME117803243C001808.25121.0296
BergaptolBergaptolME1178045280371C007588.62201.0228
Beta-Citryl-L-glutamic acidBeta-Citryl-glutamic acidME117805189741-3.66320.0624
BretyliumBretyliumME1178062431-7.00241.0471
Bromazepam-ME1178072441-1.83313.9971
Bromobenzene-2,3-dihydrodiol-ME117808134067-10.25188.9517
Bromomethane-ME1178096323-0.9192.9373
BrompheniramineBrompheniramineME1178106834C0685711.29317.0693
Cadmium-ME11781123973-0.92112.8959
Calcium Gluceptate-ME11781262859-1.84489.0804
CanrenoneCanrenoneME11781313789-12.37339.2001
Capric acidCapric acidME1178142969C0157111.29171.1392
CarbenicillinCarbenicillinME11781520824-1.01377.0854
Chloral hydrateChloral hydrateME1178162707C068990.88162.9122
Cholesterol sulfateCholesterol sulfateME11781765076C1804315.31465.3046
ChorismateChorismic acidME11781812039C002518.39225.0402
cis-2-Methylaconitatecis-2-MethylaconitateME1178193080625-0.85187.0213
cis-3-Chloroallyl aldehyde-ME1178209543055-5.1288.9784
cis-Aconitic acidcis-Aconitic acidME117821643757C004171.22173.0093
Citramalic acidCitramalic acidME1178221081C008151.89147.0299
Citric acidCitric acidME117823311C001582.22191.0197
CitrullineCitrullineME1178249750C003271.00174.0884
ClavulanateClavulanateME1178255280980C066629.71198.0410
clofarabind-5'-monophosphate-ME117826--7.68382.0140
CreatineCreatineME117827586C003001.15130.0624
Creatine-D3CreatineME117828--1.14133.0812
Curcumin II-ME1178295469424-11.14365.1406
Cyanidin-3-galactoside-ME11783010299753-1.82483.0702
cyclic GMP-AMP-ME11783171563406-14.86673.0966
CytidineCytidineME1178326175C004751.90242.0784
Cytokinin BCytokinin BME11783362389C1126311.69224.0930
Dacarbazine_1DacarbazineME1178345353562-9.62181.0872
Dacarbazine_2DacarbazineME1178355353562-9.43181.0872
dADPdADPME117836188966C002063.66410.0314
Daucic acid_1-ME11783721578281-2.34203.0186
Daucic acid_2-ME11783821578281-0.93203.0204
DecanoylcarnitineCAR 10:0ME11783911953821C0329912.01314.2338
DecitabineDecitabineME117840451668-1.00227.0774
Deoxycholic acid glycine conjugateGlycodeoxycholic acidME1178413035026-10.15448.3071
DeoxypyridinolineDeoxypyridinolineME117842105071-9.49411.1931
Deoxyribose 5-phosphateDeoxyribose 5-phosphateME117843635-10.18213.0153
Desacetyl-nitazoxanide-ME117844394397-9.53264.0128
D-GlucoseGlucoseME1178455793C000310.99179.0561
D-Glyceraldehyde 3-phosphateGlyceraldehyde 3-phosphateME11784624794350-8.13168.9895
Dibenzyl disulfide-ME1178479012-0.97245.0431
DiclofenacDiclofenacME1178483033C016901.81294.0128
Diethylcarbamazine N-oxide-ME117849161840-1.83214.1547
DiethylphosphateDiethylphosphateME1178505166299C066082.87153.0314
DiethylthiophosphateDiethylthiophosphateME1178513683036C066075.90169.0141
DiflunisalDiflunisalME1178523059C016918.67249.0322
Dihydrolipoate(R)-Dihydrolipoic acidME117853421-1.02207.0510
Dillapional-ME1178545458880-8.78235.0610
Dimethyl tetrasulfide-ME11785579828-0.94156.9254
Diphenyl disulfide-ME11785613436-8.59217.0176
Dipropyl trisulfide-ME11785722383-7.39181.0143
Dodecanedioic acid_1Dodecanedioic acidME11785812736C026789.87229.1444
Dodecanedioic acid_2Dodecanedioic acidME11785912736C0267811.50229.1444
DopamineDopamineME117860681C037581.83152.0719
Droxidopa-ME11786192974-1.79212.0568
Ecabet_1EcabetME11786265781-11.63379.1565
Ecabet_2EcabetME11786365781-11.62379.1564
Ellagic acidEllagic acidME1178645281855C107888.29300.9994
EmtricitabineEmtricitabineME11786560877-7.67246.0385
Epicatechin_1EpicatechinME11786672276-3.12289.0678
Epicatechin_2EpicatechinME11786772276-10.28289.0693
Epicatechin_3EpicatechinME11786872276-2.36289.0679
ErgothioneineErgothioneineME1178693032311C055701.16228.0811
EthylphosphateEthylphosphateME11787074190-1.05125.0010
FexofenadineFexofenadineME1178713348C0699911.37500.2790
Flusilazole-ME11787273675-6.95314.0883
Fospropofol_1-ME1178733038498-6.58331.0677
Fospropofol_2-ME1178743038498-2.26331.0677
Fumaric acid_1Fumaric acidME117875444972C001222.48115.0036
Fumaric acid_2Fumaric acidME117876444972C001221.34115.0037
GalactitolGalactitolME11787711850C016970.98181.0720
Galactonic acidGalactonic acidME117878128869C008800.99195.0511
Gallium nitrate-ME11787961635-1.02253.8790
Garcinone B-ME1178805495928-6.51393.1308
Genipinic acid-ME117881--7.30241.0716
Gentisic acid_1Gentisic acidME1178823469C006287.23153.0195
Gentisic acid_2Gentisic acidME1178833469C006287.87153.0194
Gingerol_1GingerolME1178843473C1046211.34293.1760
Gingerol_2GingerolME1178853473C1046210.81293.1760
Gingerol_3GingerolME1178863473C1046211.97293.1797
Gingerol_4GingerolME1178873473C1046211.66293.1765
Glutaconic acid_1Glutaconic acidME1178885280498C022146.50129.0196
Glutaconic acid_2Glutaconic acidME1178895280498C022142.77129.0195
Glutaconic acid_3Glutaconic acidME1178905280498C022141.58129.0184
Glutaconic acid_4Glutaconic acidME1178915280498C022141.66129.0193
Glutaconic acid_5Glutaconic acidME1178925280498C022141.18129.0195
Glyceric acidGlyceric acidME117893439194C002581.08105.0192
Glycocholic acidGlycocholic acidME11789410140C019219.39464.3022
Gravelliferone-ME11789514133589-11.11297.1531
Hamamelitannin_1-ME11789616211077-7.31483.0775
Hamamelitannin_2-ME11789716211077-7.14483.0775
Hippuric acidHippuric acidME117898464C015867.67178.0511
Homogentisic acidHomogentisic acidME117899780C005447.85167.0351
Homolanthionine_1-ME117900--7.21267.0622
Homolanthionine_2-ME117901--5.25267.0623
Homovanillic acidHomovanillic acidME1179021738C055828.59181.0508
Homoveratric acid_1Homoveratric acidME1179037139-8.31195.0654
Homoveratric acid_2Homoveratric acidME1179047139-7.91195.0661
Humulinic acid A-ME117905101306745-11.07265.1478
Hypoxanthine_1HypoxanthineME117906790C002622.33135.0304
Hypoxanthine_2HypoxanthineME117907790C002621.01135.0301
I(-)IsoleucineME11790830165-1.02126.9051
Imidazole acetol-phosphate_1Imidazole acetol-phosphateME117909792C012672.79219.0136
Imidazole acetol-phosphate_2Imidazole acetol-phosphateME117910792C012671.22219.0146
Iminoaspartic acid_1Iminoaspartic acidME117911796-6.33130.0146
Iminoaspartic acid_2Iminoaspartic acidME117912796-6.33130.0146
ImiquimodImiquimodME11791357469-11.25239.1288
Indolelactic acidIndolelactic acidME11791492904C020438.73204.0665
Indoxyl sulfateIndoxyl sulfateME11791510258-7.63212.0023
IodotyrosineIodotyrosineME117916439744C025151.81305.9653
Isoacitretin_1IsoacitretinME1179176437841-12.14325.1842
Isoacitretin_2IsoacitretinME1179186437841-11.91325.1842
Isoplumbagin-ME117919--0.96187.0381
Isosakuranin-ME11792042607950-10.07447.1336
Isosyringinoside-ME11792157399043-14.31533.1823
Isovitexin 2''-O-glucoside-ME117922185995-1.10593.1566
KB 2-ME117923--9.50453.1579
KinetinKinetinME1179243830C082721.84214.0721
Laccarin-ME11792510774183-9.44193.0998
Lamivudine-monophosphate-ME117926--7.68308.0092
L-CystineCystineME11792767678-2.59239.0148
L-DopaDOPAME1179286047C003551.84196.0615
L-Glutamic acidGlutamic acidME11792933032-0.98146.0460
L-GlutamineGlutamineME1179305961C000640.94145.0621
Lipoyllysine-ME117931--11.07333.1355
Liqcoumarin-ME11793211378967-0.95217.0485
LiquiritinLiquiritinME117933503737-8.60417.1189
L-KynurenineKynurenineME117934161166C003286.73207.0774
L-Lactic acidLactic acidME117935107689C001861.5589.0240
L-Malic acidMalic acidME117936222656C004971.34133.0144
LomustineLomustineME1179373950-6.40232.0827
L-TyrosineTyrosineME1179386057C000823.81180.0668
LubiprostoneLubiprostoneME117939157920-9.47389.2104
Lucidenic acid G-ME117940--9.95475.2681
LysoPC(15:0)LPC 15:0ME11794124779458-12.85480.3101
LysoPE(0:0/22:5(4Z,7Z,10Z,13Z,16Z))LPE 0:0/22:5(4Z,7Z,10Z,13Z,16Z)*ME117942--11.79526.2940
MelibioseMelibioseME11794311458C054026.53341.1117
MetaxaloneMetaxaloneME11794415459C079349.44220.0980
MethimazoleMethimazoleME1179451349907-0.85113.0173
Methoxsalen-ME1179464114-0.95215.0330
Methyl 1-(1-propenylthio)propyl disulfide_1-ME117948--2.76193.0176
Methyl 1-(1-propenylthio)propyl disulfide_2-ME117949--1.03193.0137
Methyl (9Z)-10'-oxo-6,10'-diapo-6-carotenoate-ME117947--11.63311.1689
Methylmalonic acidMethylmalonic acidME117950487C021702.69117.0193
MetyrosineMetyrosineME117951441350C0792111.79194.0821
Mevalonic acid-5P5-Phosphomevalonic acidME117952439400C0110710.84227.0313
MG(0:0/15:0/0:0)_1MG 0:0/15:0/0:0*ME117953--11.47315.2539
MG(0:0/15:0/0:0)_2MG 0:0/15:0/0:0*ME117954--11.46315.2539
MG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)_1MG 0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0*ME117955--13.29429.3041
MG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)_2MG 0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0*ME117956--13.50429.3041
MidazolamMidazolamME1179574192C075247.03324.0727
MiglitolMiglitolME117958441314C077087.30206.1014
Monoisobutyl phthalic acidMonoisobutyl phthalateME11795992272-10.28221.0818
N2-Succinyl-L-glutamic acid 5-semialdehyde-ME117961440848-1.53230.0669
N-AcetylcystathionineN-AcetylcystathionineME117962152314-9.42263.0746
N-Acetyl-L-aspartic acidN-Acetylaspartic acidME11796365065C010421.79174.0409
N-AcetylvanilalanineN-AcetylvanilalanineME11796412681285-8.01252.0852
Nalidixic AcidNalidixic acidME1179654421C050798.33231.0778
N-DecanoylglycineN-DecanoylglycineME1179661712391-9.15228.1605
N-Glycolylneuraminic acidN-Glycolylneuraminic acidME117967440001-0.99324.0932
N-HeptanoylglycineN-HeptanoylglycineME11796810932172-7.81186.1136
Norepinephrine_1NorepinephrineME117969439260-1.81168.0667
Norepinephrine_2NorepinephrineME117970439260-6.61168.0667
NorfuraneolNorfuraneolME1179714564493-0.98113.0244
N-(p-Hydroxyphenethyl)actinidineN-(p-Hydroxyphenethyl)actinidineME117960442550-12.39267.1604
N-Undecanoylglycine_1N-UndecanoylglycineME117972454092-9.53242.1763
N-Undecanoylglycine_2N-UndecanoylglycineME117973454092-14.88242.1763
O-Demethylfonsecin-ME117974--0.98275.0539
Oleic acidOleic acidME117975445639C0071215.08281.2486
Oltipraz-ME11797647318-0.82224.9628
O-methoxycatechol-O-sulphate-ME117977--7.94203.0022
O-Phospho-4-hydroxy-L-threonineO-Phospho-4-hydroxy-threonineME117978440901-10.18214.0127
Ophthalmic acidOphthalmic acidME1179797018721-2.26288.1202
Oxalosuccinic acidOxalosuccinic acidME117980972C053798.03189.0030
Oxoglutaric acid2-Oxoglutaric acidME11798151C000261.55145.0144
Palmitic acidPalmitic acidME117982985C0024915.02255.2329
PC-M6-ME117983--11.17420.2509
p-Cresol sulfatep-Cresol sulfateME1179844615423-8.02187.0072
P-Dichlorobenzenep-DichlorobenzeneME1179854685-10.25144.9619
Perfluorooctanoic acid_1Perfluorooctanoic acidME1179869554-10.94412.9665
Perfluorooctanoic acid_2Perfluorooctanoic acidME1179879554-10.93412.9665
Phenol sulphatePhenyl hydrogen sulfateME117988--7.07172.9915
PhenylacetylglycinePhenylacetylglycineME11798968144C055987.95192.0668
Phosphoramide mustardPhosphoramide mustardME11799096356-1.55218.9822
Phosphoric acidPhosphoric acidME1179911004C000090.9496.9693
Phthalic acidPhthalic acidME1179921017C016067.74165.0193
p-Hydroxyphenylacetic acid_14-Hydroxyphenylacetic acidME117993127C006429.22151.0402
p-Hydroxyphenylacetic acid_24-Hydroxyphenylacetic acidME117994127C006428.56151.0402
Potassium 2-(1'-ethoxy) ethoxypropanoate-ME117995--0.96199.0380
Propyl 1-(propylsulfinyl)propyl disulfide-ME117996--13.95239.0601
Prostaglandin F2a_1PGF2alphaME1179975280363C0063910.05353.2334
Prostaglandin F2a_2PGF2alphaME1179985280363C006399.49353.2334
PseudoecgoninePseudoecgonineME117999443845-8.01184.0980
PyridoxalPyridoxalME1180001050C002501.87166.0510
Pyrocatechol sulfateCatechol sulfateME1180013083879-6.80188.9864
Pyroglutamic acid_1Pyroglutamic acidME1180027405C018792.19128.0355
Pyroglutamic acid_2Pyroglutamic acidME1180037405C018796.77128.0355
Quinolinic acidQuinolinic acidME1180041066C037221.21166.0180
(R)-2-Benzylsuccinate(R)-2-Benzylsuccinic acidME117691444797-9.28207.0662
Remoxipride-ME11800554477-11.29369.0842
RibitolRibitolME1180066912C003791.00151.0613
Ribothymidine_1RibothymidineME118007445408-11.79257.0781
Ribothymidine_2RibothymidineME118008445408-3.62257.0781
RiluzoleRiluzoleME1180095070-2.59232.9979
RishitinRishitinME118010108064C0971512.39221.1547
Salicyluric acidSalicyluric acidME11801110253C075887.18194.0460
Salsoline-1-carboxylate-ME1180126999660-7.60236.0932
SarmentosinSarmentosinME1180135281123C083407.30274.0892
Sebacic acidSebacic acidME1180145192C082779.06201.1134
Secoisolariciresinol_1SecoisolariciresinolME11801565373-11.34361.1633
Secoisolariciresinol_2SecoisolariciresinolME11801665373-10.81361.1635
Sertraline_1SertralineME11801768617-1.78304.0677
Sertraline_2SertralineME11801868617-4.07304.0676
Sinalbin B-ME11801910515775-7.68263.0289
(S)-Isowillardiine-ME117692--1.15198.0496
Stearic acidStearic acidME1180205281C0153016.42283.2644
Succinic anhydrideSuccinic anhydrideME1180217922C195241.2199.0086
Sulfamethoxazole_1SulfamethoxazoleME1180225329-1.84252.0460
Sulfamethoxazole_2SulfamethoxazoleME1180235329-6.40252.0491
Sulfamethoxazole_3SulfamethoxazoleME1180245329-1.80252.0468
SulfanilamideSulfanilamideME1180255333-2.59171.0275
SulfaphenazoleSulfaphenazoleME1180265335-14.62313.0786
SulfapyridineSulfapyridineME1180275336-3.81248.0541
Sulfurous acid-ME1180281100-0.9480.9666
TaurineTaurineME1180291123C002450.94124.0075
Taurocholic acidTaurocholic acidME1180306675C051228.87514.2843
Tauroursodeoxycholic acidTauroursodeoxycholic acidME1180319848818C168689.41498.2899
Tenofovir-ME118032464205-10.63286.0683
Tetraphyllin B_1-ME118033115164-6.65286.0925
Tetraphyllin B_2-ME118034115164-1.98286.0936
Thorium_1-ME11803523960-9.05231.0334
Thorium_2-ME11803623960-8.49231.0336
TolcaponeTolcaponeME1180374659569C079491.01272.0542
Topaquinone_1TopaquinoneME118038123871-9.75210.0410
Topaquinone_2TopaquinoneME118039123871-6.41210.0409
Topaquinone_3TopaquinoneME118040123871-1.82210.0412
TopiramateTopiramateME1180415284627C075027.27338.0882
Torasemide-ME11804241781-8.53347.1134
Traumatic acidTraumatic acidME1180435283028C1630810.13227.1289
Undecanedioic acidUndecanedioic acidME11804415816-9.47215.1288
UracilUracilME1180451174C001061.71111.0200
Uric acidUric acidME1180461175C003662.09167.0211
Uridine_1UridineME1180476029C002993.12243.0623
Uridine_2UridineME1180486029C002991.74243.0623
Urolithin BUrolithin BME1180495380406-11.22211.0361
Ustiloxin C-ME118050157841-9.50557.1968
Valerenic acid-ME1180516440940-12.62233.1549
Vanillactic acidVanillactic acidME118052160637-7.25211.0612
Vanillylmandelic acid_1Vanillylmandelic acidME1180531245C055847.48197.0431
Vanillylmandelic acid_2Vanillylmandelic acidME1180541245C055847.09197.0431
Vanillylmandelic acid_3Vanillylmandelic acidME1180551245C055847.93197.0456
XanthineXanthineME1180561188C003852.79151.0263
Zafirlukast metabolite M5-ME118057--1.16590.1935
Zeranol-ME1180582999413-11.31321.1743
(Z)-Resveratrol 3,4'-diglucoside-ME117693--9.49551.1802
Zymonic acid-ME11805971436380-1.55157.0119


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