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


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