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Analysis: Reversed phase NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1,3-dimethylurate1,3-Dimethyluric acidME759370--4.31195.053224
1-methylxanthine1-MethylxanthineME759349--2.99165.041824
2,5-dihydroxybenzoateGentisic acidME759341--5.02153.019324
2-hydroxy-3-methylbutyrate2-Hydroxy-3-methylbutyric acidME759310--3.9117.055724
2-hydroxybutyrate2-Hydroxybutyric acidME759304--1.88103.038924
3,4-dihydroxybenzoateProtocatechuic acidME759340--4.2153.019324
3-hydroxybutyrate3-Hydroxybutyric acidME759305--2.15103.040324
3-methyl-2-oxovalerate3-Methyl-2-oxovaleric acidME759316--3.95129.055324
3-methylxanthine3-MethylxanthineME759348--2.81165.038724
alanine-13C3AlanineME759302--0.6191.050824
alpha-muricholatealpha-Muricholic acidME759435--9.37407.279824
alpha-N-phenylacetylglutaminealpha-N-PhenylacetylglutamineME759395--4.48263.102424
alpha-tocopherolalpha-TocopherolME759440--13.2429.373824
AMPAMPME759420--1.17346.054524
androsterone sulfate5alpha-Androstane-3alpha-ol-17-one sulfateME759426--9.06369.173224
anthranilic acid-15N2-Aminobenzoic acidME759330--4.79137.035924
asparagine-15N2AsparagineME759321--0.62133.036624
aspartateAspartic acidME759319--0.61132.030624
aspartate-13C4Aspartic acidME759323--0.68136.044724
aspirinAspirinME759359--6.6179.035024
beta-muricholatebeta-Muricholic acidME759436--9.37407.279824
caffeateCaffeic acidME759358--5.55179.035024
chenodeoxycholateChenodeoxycholic acidME759429--10.61391.284124
cholateCholic acidME759438--10.1407.280024
cholesterol sulfateCholesterol sulfateME759449--12.6465.304424
cis-aconitatecis-Aconitic acidME759354--1.1173.009124
citramalateCitramalic acidME759334--1.6147.029924
citrateCitric acidME759368--1.24191.019924
citric acid-13C6Citric acidME759372--1.11197.039724
dehydroepiandrosterone sulfateDehydroepiandrosterone sulfateME759424--8.4367.158424
deoxycholateDeoxycholic acidME759432--10.67391.284724
deoxycytidineDeoxycytidineME759385--1.19226.083324
edetateEdetic acidME759405--1.06291.083424
epibrassinolide+HCOOH24-epi-BrassinolideME759460--9.73525.343224
FA(10:0)Capric acidME759352--9.71171.138524
FA(10:0-COOH)Sebacic acidME759375--7.41201.112924
FA(10:0-OH)Hydroxydecanoic acidME759364--9.11187.133724
FA(11:0-COOH)Dodecanedioic acidME759380--8.16215.128424
FA(12:0)Lauric acidME759374--10.74199.170124
FA(12:0-OH)Hydroxydodecanoic acidME759381--9.82215.164724
FA(12:1)Dodecenoic acidME759373--10.35197.154224
FA(12:2)Dodecadienoic acidME759371--10.06195.139024
FA(14:0)Myristic acidME759386--11.25227.201824
FA(14:0-OH)Hydroxytetradecanoic acidME759390--10.55243.196324
FA(14:1)Tetradecenoic acidME759384--10.94225.185824
FA(14:2)Tetradecadienoic acidME759383--10.68223.170124
FA(15:0)Pentadecylic acidME759388--11.44241.217024
FA(16:0)Palmitic acidME759392--11.64255.233524
FA(16:0-COOH)Heptadecanedioic acidME759404--10.34285.206624
FA(16:0-OH)Hydroxyhexadecanoic acidME759397--11.08271.227624
FA(16:1)Hexadecenoic acidME759391--11.37253.217724
FA(17:0)Margaric acidME759396--11.82269.248424
FA(18:0)Stearic acidME759403--12.02283.264824
FA(18:1)Octadecenoic acidME759401--11.72281.249224
FA(18:2)Octadecadienoic acidME759400--11.5279.233524
FA(18:3)Octadecatrienoic acidME759399--11.3277.217824
FA(18:4)Octadecatetraenoic acidME759398--11.09275.201124
FA(19:1)Nonadecenoic acidME759406--11.9295.263924
FA(20:0)Arachidic acidME759413--12.45311.295124
FA(20:1)Eicosenoic acidME759412--12.09309.280224
FA(20:2)Eicosadienoic acidME759411--11.84307.264524
FA(20:3)Eicosatrienoic acidME759410--11.64305.248924
FA(20:4)Arachidonic acidME759409--11.48303.233524
FA(20:5(5Z,8Z,11Z,14Z,17Z)))DPAME759408--11.28301.217824
FA(22:0)Behenic acidME759418--13339.326224
FA(22:3)Docosatrienoic acidME759417--11.98333.279324
FA(22:4)Docosatetraenoic acidME759416--11.76331.264824
FA(22:5)Docosapentaenoic acidME759415--11.58329.249124
FA(22:6(4Z,7Z,10Z,16Z,19Z))DHAME759414--11.46327.233524
FA(23:0)Tricosylic acidME759421--12.8353.342524
FA(24:0)Lignoceric acidME759425--13.7367.357524
FA(24:1)Tetracosenoic acidME759423--13.06365.341924
FA(26:0)Cerotic acidME759434--13.87395.389424
FA(8:0-COOH)Azelaic acidME759355--6.3173.081024
FA(8:0-OH)Hydroxyoctanoic acidME759343--7.2159.102424
FA(9:0-COOH)Azelaic acidME759363--6.7187.097324
gamma-glutamylisoleucinegamma-GlutamylisoleucineME759394--4.02259.129324
gamma-glutamylleucinegamma-GlutamylleucineME759393--4.17259.126424
gibberellic acidGibberellin A3ME759419--5.72345.133724
glutamateGlutamic acidME759333--0.69146.046024
glutamate-13C5Glutamic acidME759338--0.64151.062724
glutamineGlutamineME759331--0.61145.062124
glutamine-13C5GlutamineME759335--0.62150.078424
glutarateGlutaric acidME759318--3.03131.034224
glycochenodeoxycholateGlycochenodeoxycholic acidME759443--10.05448.305524
glycocholateGlycocholic acidME759447--9.56464.302324
glycodeoxycholateGlycodeoxycholic acidME759444--10.19448.305524
glycohyocholateGlycohyocholic acidME759448--9.56464.302324
glycohyodeoxycholateGlycohyodeoxycholic acidME759446--9.26448.305824
glycoursodeoxycholateGlycoursodeoxycholic acidME759445--9.26448.305724
hippurateHippuric acidME759357--4.35178.043224
histidineHistidineME759342--0.59154.062224
histidine-13C6HistidineME759345--0.57160.086624
hydroxyindole acetate5-Hydroxyindoleacetic acidME759367--5.01190.050224
hydroxyphenyllactic acidHydroxyphenyllactic acidME759361--3.38181.050224
hyodeoxycholateHyodeoxycholic acidME759431--9.98391.284524
indoleacrylateIndoleacrylic acidME759362--3.61186.055224
indole lactateIndolelactic acidME759377--5.49204.064024
isoleucine-13C6IsoleucineME759324--1.96136.107324
isoleucine-13C6+leucine-13C6IsoleucineME759325--1.96136.107324
ketoleucineKetoleucineME759315--4.51129.054324
kynurenateKynurenic acidME759365--3.98188.037824
lactateLactic acidME759301--1.0589.024624
lactate-13C3Lactic acidME759303--0.7592.035324
leucine-13C6LeucineME759326--1.96136.107324
lithocholateLithocholic acidME759427--11.07375.290424
lithocholate glycine conjugateGlycolithocholic acidME759441--10.62432.311924
lysine-13C6LysineME759339--0.56151.118224
malateMalic acidME759320--0.86133.014824
malate-13C4Malic acidME759329--0.75137.028724
maleateMaleic acidME759308--0.77115.004324
methyl-3-hydroxybenzoateMethyl 3-hydroxybenzoateME759336--4.8151.040024
m-hydroxybenzoate3-Hydroxybenzoic acidME759327--6.12137.022824
N-acetylleucineN-AcetylleucineME759353--5.43172.095024
N-acetylphenylalanineN-AcetylphenylalanineME759379--5.53206.082224
naproxenNaproxenME759387--8.5229.087024
N-methylaspartateN-Methyl-D-aspartic acidME759332--0.92146.045924
omega-muricholateomega-Muricholic acidME759437--10.1407.279824
ortho-hydroxyphenylacetate2-Hydroxyphenylacetic acidME759337--9151.040024
oxaloacetateOxaloacetic acidME759317--0.6130.998624
PA(16:0)PA 16:0ME759439--14.43409.235324
PA(18:1)PA 18:1ME759442--14.81435.250024
pantothenatePantothenic acidME759382--5.6218.103424
phenylacetatePhenyl acetateME759322--4.05135.045024
phenylalaninePhenylalanineME759346--2.93164.067224
phenylalanine-13C9PhenylalanineME759356--2.93173.097324
phenyllactatePhenyllactic acidME759350--5.04165.054724
phthalatePhthalic acidME759347--4.32165.019324
pregnenolone sulfatePregnenolone sulfateME759433--9.1395.189724
retinoateRetinoic acidME759407--11.11299.201524
rosmarinateRosmarinic acidME759422--7.55359.077024
salicylateSalicylic acidME759328--7.52137.024424
salicylurateSalicyluric acidME759369--5.03194.045124
S-allylcysteineS-AllylcysteineME759344--2.42160.043924
serineSerineME759306--0.59104.035524
serine-13C3SerineME759307--0.6107.047224
sphingosine-1P (C18)Sphingosine 1-phosphateME759428--10.66378.241224
succinateSuccinic acidME759309--1.86117.018324
taurineTaurineME759314--0.61124.008124
tauro-alpha-muricholateTauro-alpha-muricholic acidME759455--8.45514.283924
tauro-alpha-muricholate + tauro-beta-muricholiateTauromuricholic acidME759456--8.67514.284024
tauro-beta-muricholateTauro-beta-muricholic acidME759457--8.67514.284024
taurochenodeoxycholateTaurochenodeoxycholic acidME759451--9.97498.288524
taurocholateTaurocholic acidME759459--10.31514.285224
taurodeoxycholateTaurodeoxycholic acidME759454--9.76498.289024
taurohyocoholateTaurohyocholic acidME759458--8.74514.284224
taurohyodeoxycholateTaurohyodeoxycholic acidME759453--8.95498.288724
taurolithocholateTaurolithocholic acidME759450--11.49482.294524
tauroursodeoxycholateTauroursodeoxycholic acidME759452--8.95498.288724
threonineThreonineME759311--0.63118.051324
threonine-13C4ThreonineME759313--0.68122.064624
tryosineTyrosineME759360--1.32180.065724
tryptophanTryptophanME759376--3.61203.082324
tryptophan-15N2TryptophanME759378--3.61205.076124
tyrosine-13C9TyrosineME759366--1.69189.091324
urateUric acidME759351--1.26167.021224
uridineUridineME759389--1.87243.061024
ursodeoxycholateUrsodeoxycholic acidME759430--9.98391.284524
valine-13C5ValineME759312--0.95121.088624
xanthosineXanthosineME759402--2.81283.068024


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