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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
2-hydroxybutyrate2-Hydroxybutyric acidME759464--1.93103.040124
3-hydroxybutyrate3-Hydroxybutyric acidME759465--2.2103.040124
serineSerineME759466--0.59104.035424
serine-13C3SerineME759467--0.59107.045624
maleateMaleic acidME759468--0.76115.004024
succinateSuccinic acidME759469--1.62117.018424
2-hydroxy-3-methylbutyrate2-Hydroxy-3-methylbutyric acidME759470--3.66117.055424
threonineThreonineME759471--0.64118.051324
valine-13C5ValineME759472--0.8121.088924
threonine-13C4ThreonineME759473--0.64122.064624
taurineTaurineME759474--0.61124.007924
3-methyl-2-oxovalerate3-Methyl-2-oxovaleric acidME759475--4.27129.055624
ketoleucineKetoleucineME759476--4.51129.055724
oxaloacetateOxaloacetic acidME759477--0.6130.998624
glutarateGlutaric acidME759478--2.73131.036224
aspartateAspartic acidME759479--0.6132.030524
malateMalic acidME759480--0.84133.014424
asparagine-15N2AsparagineME759481--0.63133.035524
phenylacetatePhenyl acetateME759482--3.81135.044124
aspartate-13C4Aspartic acidME759483--0.67136.045524
isoleucine-13C6IsoleucineME759484--1.9136.107324
isoleucine-13C6+leucine-13C6IsoleucineME759485--2136.107424
leucine-13C6LeucineME759486--2136.107424
m-hydroxybenzoate3-Hydroxybenzoic acidME759487--6.14137.023624
salicylateSalicylic acidME759488--7.52137.024424
malate-13C4Malic acidME759489--0.75137.028324
anthranilic acid-15N2-Aminobenzoic acidME759490--4.82137.037124
glutamineGlutamineME759491--0.62145.062124
N-methylaspartateN-Methyl-D-aspartic acidME759492--1.04146.046024
glutamateGlutamic acidME759493--0.64146.046424
citramalateCitramalic acidME759494--1.6147.029924
glutamine-13C5GlutamineME759495--0.62150.078524
methyl-3-hydroxybenzoateMethyl 3-hydroxybenzoateME759496--4.8151.040024
ortho-hydroxyphenylacetate2-Hydroxyphenylacetic acidME759497--9151.040024
glutamate-13C5Glutamic acidME759498--0.64151.062824
lysine-13C6LysineME759499--0.57151.118624
2,5-dihydroxybenzoateGentisic acidME759501--5.02153.019324
3,4-dihydroxybenzoateProtocatechuic acidME759500--4.2153.019324
histidineHistidineME759502--0.59154.062124
FA(8:0-OH)Hydroxyoctanoic acidME759503--7.23159.102524
S-allylcysteineS-AllylcysteineME759504--2.46160.043724
histidine-13C6HistidineME759505--0.59160.082524
phenylalaninePhenylalanineME759506--2.98164.068824
phthalatePhthalic acidME759507--4.32165.019324
1-methylxanthine1-MethylxanthineME759509--2.99165.041824
3-methylxanthine3-MethylxanthineME759508--2.8165.041824
phenyllactatePhenyllactic acidME759510--5.41165.055224
urateUric acidME759511--1.3167.021624
FA(10:0)Capric acidME759512--9.73171.139024
N-acetylleucineN-AcetylleucineME759513--5.46172.097624
cis-aconitatecis-Aconitic acidME759514--1.27173.009124
FA(8:0-COOH)Azelaic acidME759515--6.33173.081724
phenylalanine-13C9PhenylalanineME759516--2.97173.099024
hippurateHippuric acidME759517--4.37178.050924
aspirinAspirinME759519--6.6179.035024
caffeateCaffeic acidME759518--5.55179.035024
tyrosineTyrosineME759520--1.73180.064024
hydroxyphenyllactic acidHydroxyphenyllactic acidME759521--3.81181.049824
indoleacrylateIndoleacrylic acidME759522--3.66186.056024
FA(9:0-COOH)Azelaic acidME759523--6.73187.097324
FA(10:0-OH)Hydroxydecanoic acidME759524--9.14187.133924
kynurenateKynurenic acidME759525--3.96188.038424
tyrosine-13C9TyrosineME759526--1.73189.094024
hydroxyindole acetate5-Hydroxyindoleacetic acidME759527--5190.050824
citrateCitric acidME759528--1.09191.020024
salicylurateSalicyluric acidME759529--4.9194.045924
1,3-dimethylurate1,3-Dimethyluric acidME759530--4.27195.052324
FA(12:2)Dodecadienoic acidME759531--10.14195.138824
citric acid-13C6Citric acidME759532--1.26197.039724
FA(12:1)Dodecenoic acidME759533--10.37197.154724
FA(12:0)Lauric acidME759534--10.76199.170324
FA(10:0-COOH)Sebacic acidME759535--7.52201.113124
tryptophanTryptophanME759536--3.66203.082824
indole lactateIndolelactic acidME759537--5.53204.065824
tryptophan-15N2TryptophanME759538--3.66205.077024
N-acetylphenylalanineN-AcetylphenylalanineME759539--5.65206.082224
FA(11:0-COOH)Dodecanedioic acidME759540--8.2215.128824
FA(12:0-OH)Hydroxydodecanoic acidME759541--9.84215.165224
pantothenatePantothenic acidME759542--5.6218.103424
FA(14:2)Tetradecadienoic acidME759543--10.69223.170324
FA(14:1)Tetradecenoic acidME759544--11225.185824
deoxycytidineDeoxycytidineME759545--1.24226.083224
FA(14:0)Myristic acidME759546--11.27227.201524
naproxenNaproxenME759547--8.5229.087024
FA(15:0)Pentadecylic acidME759548--11.46241.217024
uridineUridineME759549--1.91243.062224
FA(14:0-OH)Hydroxytetradecanoic acidME759550--10.57243.196424
FA(16:1)Hexadecenoic acidME759551--11.39253.217224
FA(16:0)Palmitic acidME759552--11.65255.233424
gamma-glutamylisoleucinegamma-GlutamylisoleucineME759553--4.06259.129424
gamma-glutamylleucinegamma-GlutamylleucineME759554--4.21259.129624
alpha-N-phenylacetylglutaminealpha-N-PhenylacetylglutamineME759555--4.4263.103724
FA(17:0)Margaric acidME759556--11.84269.248424
FA(16:0-OH)Hydroxyhexadecanoic acidME759557--11.24271.227624
FA(18:4)Octadecatetraenoic acidME759558--11.11275.201524
FA(18:3)Octadecatrienoic acidME759559--11.32277.217424
FA(18:2)Octadecadienoic acidME759560--11.51279.233424
FA(18:1)Octadecenoic acidME759561--11.74281.249124
xanthosineXanthosineME759562--2.84283.068124
FA(18:0)Stearic acidME759563--12.03283.264724
FA(16:0-COOH)Heptadecanedioic acidME759564--10.36285.206724
edetateEdetic acidME759565--1.06291.083424
FA(19:1)Nonadecenoic acidME759566--11.92295.263924
retinoateRetinoic acidME759567--11.13299.202124
FA(20:5(5Z,8Z,11Z,14Z,17Z)))DPAME759568--11.3301.217624
FA(20:4)Arachidonic acidME759569--11.49303.233524
FA(20:3)Eicosatrienoic acidME759570--11.65305.248524
FA(20:2)Eicosadienoic acidME759571--11.86307.264124
FA(20:1)Eicosenoic acidME759572--12.11309.280124
FA(20:0)Arachidic acidME759573--12.47311.295324
FA(22:6(4Z,7Z,10Z,16Z,19Z))DHAME759574--11.47327.233524
FA(22:5)Docosapentaenoic acidME759575--11.63329.248924
FA(22:4)Docosatetraenoic acidME759576--11.78331.264724
FA(22:3)Docosatrienoic acidME759577--11.99333.279424
FA(22:0)Behenic acidME759578--13.02339.326524
gibberellic acidGibberellin A3ME759579--5.74345.134924
AMPAMPME759580--1.19346.056524
FA(23:0)Tricosylic acidME759581--12.8353.342524
rosmarinateRosmarinic acidME759582--7.35359.077224
FA(24:1)Tetracosenoic acidME759583--13.1365.342224
dehydroepiandrosterone sulfateDehydroepiandrosterone sulfateME759584--8.4367.158424
FA(24:0)Lignoceric acidME759585--13.73367.357724
androsterone sulfate5alpha-Androstane-3alpha-ol-17-one sulfateME759586--8.9369.174124
lithocholateLithocholic acidME759587--11.07375.290424
sphingosine-1P (C18)Sphingosine 1-phosphateME759588--10.68378.241724
ursodeoxycholateUrsodeoxycholic acidME759589--9.78391.284524
deoxycholateDeoxycholic acidME759590--10.69391.285024
hyodeoxycholateHyodeoxycholic acidME759591--10391.285224
chenodeoxycholateChenodeoxycholic acidME759592--10.63391.285324
pregnenolone sulfatePregnenolone sulfateME759593--9.1395.189724
FA(26:0)Cerotic acidME759594--14.72395.389024
beta-muricholatebeta-Muricholic acidME759595--9.46407.279824
omega-muricholateomega-Muricholic acidME759596--9.46407.279824
alpha-muricholatealpha-Muricholic acidME759597--9.39407.279924
cholateCholic acidME759598--10.12407.280024
PA(16:0)PA 16:0ME759599--14.3409.236024
alpha-tocopherolalpha-TocopherolME759600--13.2429.373824
lithocholate glycine conjugateGlycolithocholic acidME759601--10.62432.311924
PA(18:1)PA 18:1ME759602--14.76435.251724
glycohyodeoxycholateGlycohyodeoxycholic acidME759604--9.28448.305924
glycoursodeoxycholateGlycoursodeoxycholic acidME759603--9.28448.305924
glycodeoxycholateGlycodeoxycholic acidME759605--10.07448.306724
glycochenodeoxycholateGlycochenodeoxycholic acidME759606--10.07448.306824
glycocholateGlycocholic acidME759607--9.58464.301624
glycohyocholateGlycohyocholic acidME759608--9.58464.301624
cholesterol sulfateCholesterol sulfateME759609--12.6465.304424
taurolithocholateTaurolithocholic acidME759610--11.49482.294524
taurohyodeoxycholateTaurohyodeoxycholic acidME759611--9.38498.287424
tauroursodeoxycholateTauroursodeoxycholic acidME759612--9.38498.287624
taurochenodeoxycholateTaurochenodeoxycholic acidME759613--9.58498.289124
taurodeoxycholateTaurodeoxycholic acidME759614--10.51498.289524
tauro-beta-muricholateTauro-beta-muricholic acidME759615--8.7514.283624
tauro-alpha-muricholate + tauro-beta-muricholiateTauromuricholic acidME759616--8.7514.283724
tauro-alpha-muricholateTauro-alpha-muricholic acidME759617--8.62514.284124
taurocholateTaurocholic acidME759619--10.09514.284824
taurohyocoholateTaurohyocholic acidME759618--10.09514.284824
epibrassinolide+HCOOH24-epi-BrassinolideME759620--9.87525.344124
lactateLactic acidME759461--1.0489.024924
alanine-13C3AlanineME759462--0.6291.051224
lactate-13C3Lactic acidME759463--1.0592.034424


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