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


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