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Analysis: MS positive ion mode

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
pyrophosphatePyrophosphateME652104644102C00013548254451
adenosine-5-phosphateAMPME6519876083C000201039143169
pyruvic acidPyruvic acidME6521051060C00022212241174
glutamic acidGlutamic acidME65203533032C00025529370246
alpha ketoglutaric acid2-Oxoglutaric acidME65199251C00026507734198
glucoseGlucoseME6520315793C00031657634160
glycineGlycineME652042750C00037364262174
alanineAlanineME6519895950C00041239812116
succinic acidSuccinic acidME6521171110C00042370724247
lysineLysineME6520685962C00047662836156
aspartic acidAspartic acidME6519995960C00049478092232
sulfuric acidTG 16:0_18:1_18:1ME6521195462417C00059283162227
glutamineGlutamineME6520365961C00064599904156
serineSerineME6521115951C00065391397204
methionineMethionineME6520746137C00073482984176
ornithineOrnithineME6520856262C00077619715142
tryptophanTryptophanME6521316305C00078779148202
phenylalaninePhenylalanineME6520946140C00079538016218
tyrosineTyrosineME6521326057C00082670802218
fructose-6-phosphateFructose 6-phosphateME65202269507C00085804605315
ureaUreaME6521341176C00086337230171
sucroseSucroseME6521185988C00089916949271
glucose-6-phosphateGlucose 6-phosphateME6520335958C00092809066387
fructoseFructoseME6520215984C00095638631307
cysteineCysteineME652012594C00097499495220
beta-alaninebeta-AlanineME652002239C00099435375248
uracilUracilME6521331174C0010638590399
cytidine-5'-diphosphateCDPME6520146132C00112861380217
glycerolGlycerolME652039753C00116344890205
riboseRiboseME6521095779C00121553606307
fumarateFumaric acidME652025444972C00122390988245
leucineLeucineME6520646106C00123345709158
putrescinePutrescineME6521021045C00134587728174
myo-inositolMyo-inositolME652077892C00137733355305
prolineProlineME652099145742C00148364232142
malic acidMalic acidME652070222656C00149461034233
asparagineAsparagineME6519986267C00152553791116
nicotinamideNiacinamideME652081936C00153468004179
4-hydroxybenzoate4-Hydroxybenzoic acidME651979135C00156538420223
citric acidCitric acidME652008311C00158617288273
mannoseMannoseME65207218950C00159644818319
glycolic acidGlycolic acidME652043757C00160229810177
thymineThymineME6521261135C00178420134255
benzoic acidBenzoic acidME652001243C00180338714179
xyloseXyloseME652141135191C00181543056103
valineValineME6521376287C00183313224144
lactic acidLactic acidME652061107689C00186215756191
cholesterolCholesterolME6520065997C001871082655129
threonineThreonineME6521256288C00188405642117
ethanolamineEthanolamineME652020700C00189344330174
glucuronic acidGlucuronic acidME65203494715C00191666401333
hydroxylamineHydroxylamineME652050787C00192250798146
3-phosphoglycerate3-Phosphoglyceric acidME651978724C00197609618299
gluconic acid lactoneGluconolactoneME6520307027C00198645946220
oxalic acidOxalic acidME652087971C00209259625147
arabinoseArabinoseME6519947044039C00216546892217
2-ketoisocaproic acidKetoleucineME65197370C0023329040489
taurineTaurineME6521221123C00245556913326
palmitic acidPalmitic acidME652089985C00249713542313
nicotinic acidNicotinic acidME652082938C00253354525180
glyceric acidGlyceric acidME652038439194C00258379389189
hypoxanthineHypoxanthineME652051790C00262618133265
homoserineHomoserineME65204712647C00263444244218
inosineInosineME6520546021C00294896340230
orotic acidOrotic acidME652086967C00295586943254
uridineUridineME6521366029C00299856953258
isocitric acidIsocitric acidME6520571198C00311617706245
citrullineCitrullineME6520099750C00327622308157
galacturonic acidGalacturonic acidME65202884740C00333678170333
phosphoethanolaminePhosphoethanolamineME6520961015C00346604454100
uric acidUric acidME6521351175C00366730534441
xylitolXylitolME6521406912C00379566893217
xanthineXanthineME6521381188C00385702391353
isoleucineIsoleucineME6520586306C00407359776158
pipecolic acidPipecolic acidME652098849C00408404019156
aconitic acidcis-Aconitic acidME651986643757C00417589666229
ribitolRibitolME6521076912C00474575953319
glutaric acidGlutaric acidME652037743C00489421227158
cystineCystineME652013595C00491804143218
raffinoseRaffinoseME652106439242C004921122736361
shikimic acidShikimic acidME6521128742C00493609587204
allantoic acidAllantoic acidME651990203C00499721937259
erythritolErythritolME652019222285C00503471274205
cholic acidCholic acidME652007221493C006951110338426
oleic acidOleic acidME652084445639C00712779154339
creatinineCreatinineME652011588C00791504442115
sorbitolSorbitolME652114453C00794669361319
parabanic acid NISTParabanic acidME65209267126C00802464937100
saccharic acidGlucaric acidME65211033037C00818699250333
pantothenic acidPantothenic acidME652091988C00864691214103
aminomalonic acidAminomalonic acidME651993100714C00872455266218
galactonic acidGalactonic acidME65202712310779C00880692399292
2-aminoadipic acidalpha-Aminoadipic acidME651968469C00956573532260
4-hydroxybutyric acid4-Hydroxybutyric acidME65198010413C00989325197233
4-hydroxyprolinecis-4-HydroxyprolineME651981440015C01015487405230
fucose 1 + rhamnose 2D-FucoseME65202319466C01018577861117
fucose 2FucoseME65202494270C01019584612117
trehaloseTrehaloseME6521297427C01083947837191
3-hydroxybutanoic acid3-Hydroxybutyric acidME651977441C01089278651191
trans-4-hydroxyprolinetrans-4-HydroxyprolineME65212811137200C01157460567158
galactinolGalactinolME65202611727586C012351018547204
stearic acidStearic acidME6521155281C01530787358117
allantoinAllantoinME651991204C01551647887331
capric acidCapric acidME6520052969C01571451122117
hippuric acidHippuric acidME652046464C01586637165174
linoleic acidLinoleic acidME6520665280450C01595777102337
pelargonic acidPelargonic acidME6520938158C01601399163117
isothreonic acidD-Threonic acidME652059151152C01620489846292
threonic acidThreonic acidME652124151152C01620497167292
ribonic acidRibonic acidME6521085460677C01685598019292
inulobioseInulobioseME65205525201864C01711930708204
beta-sitosterolSitosterolME652003222284C017531128240129
xanthosineXanthosineME65213964959C01762926947325
oxoprolineOxoprolineME6520887405C01879483607156
arabitolArabitolME651995827C01904572456307
maltoseMaltoseME652071439186C01971946060361
(s)-(+)-mandelic acidMandelic acidME65196111914C01983459578179
indole-3-lactateIndolelactic acidME65205392904C02043764543202
pseudo uridinePseudouridineME65210115047C02067813829217
dodecanolDodecanolME6520188193C02277508488243
propane-1,3-diol NISTPropane-1,3-diolME65210010442C02457214259177
tocopherolalpha-TocopherolME65212714985C024771067178237
2-hydroxyglutaric acid2-Hydroxyglutaric acidME65197143C02630507692129
lauric acidLauric acidME6520633893C02679547440117
N-methylalanineN-MethylalanineME6520835288725C02721286258130
N-acetyl-D-tryptophanN-Acetyl-D-tryptophanME6520792002C03137859596202
phenylethylaminePhenylethylamineME6520951001C05332510136174
glycerol-3-galactoside NISTGalactosylglycerolME652040656504C05401803554204
stigmasterolStigmasterolME652116222284C054421110434159
hydrocinnamic acidHydrocinnamic acidME652048107C05629435417104
5-methoxytryptamine5-MethoxytryptamineME6519851833C05659863982174
adipic acidAdipic acidME651988196C06104473092111
myristic acidMyristic acidME65207811005C06424634543285
arachidic acidArachidic acidME65199610467C06425856203117
linolenic acidOctadecatrienoic acidME6520675280934C06427779785108
taloseTaloseME65212199459C06467655071160
3,6-anhydrogalactose3,6-Anhydro-galactoseME651975441040C06474587014231
maleimideMaleimideME65206910935C07272244928154
1,5-anhydroglucitol1,5-AnhydrosorbitolME65196264960C07326633243191
sophoroseSophoroseME65211388719C08250953453319
azelaic acidAzelaic acidME6520002266C08261610175317
palmitoleic acidPalmitoleic acidME652090445638C08362706786129
butyrolactam NIST2-PyrrolidinoneME65200412025C11118277000142
glucose-1-phosphateGlucose 1-phosphateME65203265533C11450594823217
threitolThreitolME652123169019C16884467314217
1-monostearinMG 18:0/0:0/0:0ME651964107036D01947959625399
1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethoxy-TMS ...-ME651963--383270131
2,3,5-trihydroxypyrazine NIST-ME651965--531135344
2,3-dihydroxybutanoic acid NIST2,3-Dihydroxybutanoic acidME65196613120901-384445292
2,3-dihydroxypyridine2,3-DihydroxypyridineME65196728115-373682240
2-deoxytetronic acid3,4-Dihydroxybutyric acidME651969150929-432682233
2-hydroxy-2-methylbutanoic acid2-Hydroxy-2-methyl-butyric acidME65197095433-264492145
2-hydroxyvaleric acid2-Hydroxyvaleric acidME65197298009-310750131
2-phenylpropanol NIST-ME651974447661-319992193
3,6-dihydro-3,6-dimethyl-2,5-bishydroxypyrazine NI...-ME651976--389647271
5b-cholestanolCoprostanolME6519826665-1082218215
5-hydroxyindole-3-acetic acid NIST5-Hydroxyindoleacetic acidME651983--766351290
5-hydroxymethyl-2-furoic acid NISTSumiki's acidME65198480642-497599123
arachidonic acidArachidonic acidME651997444899-83575191
conduritol beta expoxideConduritol epoxideME652010--704807318
delta-4-cholestenoneCholestenoneME652015--1097488456
deoxytetronic acid NIST-ME652016150929-390395117
dihydroabietic acidDihydroabietic acidME652017227277-849610239
gamma-glutamyl-valinegamma-GlutamylvalineME6520297015683-761021345
glycerol-alpha-phosphatesn-Glycero-3-phosphateME652041--593779299
glyoxalurea NIST-ME6520444157426-480421202
heptadecanoic acidMargaric acidME65204510465-750645117
hydroxycarbamate NISTHydroxycarbamic acidME65204916639161-325357278
idonic acid NIST-ME652052193325-698217333
isobutene glycol NISTIsobutene glycolME65205668410-229031144
lactamideLactamideME65206094220-265523232
lactobionic acidLactobionic acidME6520627314-952195204
levoglucosanGlucosanME6520652724705-569799204
methanolphosphateMethanolphosphateME65207313130-290941241
methionine sulfoxideMethionine sulfoxideME652075847-637668301
monopalmitin-1-glycerideMG 16:0/0:0/0:0ME65207614900-901207371
N-acetylglycine NISTN-AcetylglycineME65208010972-356109174
pinitol NISTPinitolME652097--624389260
pyrazine 2,5-dihydroxy NIST-ME65210315532987-396061241
tagatoseD-TagatoseME6521201101-628019307
trihydroxypyrazineTrihydroxypyrazineME65213020221599-505411344


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