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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
2-hydroxyglutaric acid2-Hydroxyglutaric acidME65242543C02630506306247
alpha-ketoglutarate2-Oxoglutaric acidME65243551C00026507392198
2-ketoisocaproic acidKetoleucineME65242770C0023331076189
beta-alaninebeta-AlanineME652443239C00099435564248
benzoic acidBenzoic acidME652442243C00180339067179
butane-2,3-diol NIST2,3-ButanediolME652445262C03046205778117
citric acidCitric acidME652449311C00158617342273
caprylic acidCaprylic acidME652447379C06423343457201
3-hydroxybutyric acid3-Hydroxybutyric acidME652429441C01089278829191
hexitolSorbitolME652474453C00392704741217
sorbitolSorbitolME652538453C00794667922217
hippuric acidHippuric acidME652476464C01586636836206
creatinineCreatinineME652452588C00791502599115
cysteineCysteineME652453594C00097500158220
cystineCystineME652455595C01420804619218
ethanolamineEthanolamineME652458700C00189343800174
3-phosphoglycerate3-Phosphoglyceric acidME652430724C00597610734227
glutaric acidGlutaric acidME652466743C00489421260261
glycineGlycineME652471750C00037368707248
glycerolGlycerolME652468753C00116344466205
glycerol-alpha-phosphatesn-Glycero-3-phosphateME652470754C03189590747357
glycolic acidGlycolic acidME652472757C00160227636177
hydroxylamineHydroxylamineME652479787C00192253158146
hypoxanthineHypoxanthineME652480790C00262619128265
indole-3-acetateIndoleacetic acidME652481802C00954684929202
methionine sulfoxideMethionine sulfoxideME652502847C02989637588128
pipecolinic acidPipecolic acidME652526849C00408404121156
myo-inositolMyo-inositolME652503892C00137730022305
N-acetyl-5-hydroxytryptamineN-AcetylserotoninME652505903C0097884613293
nicotinamideNiacinamideME652509936C00153469827179
nicotinic acidNicotinic acidME652510938C00253353934180
oxalic acidOxalic acidME652515971C00209260513190
palmitic acidPalmitic acidME652517985C00249713809313
phenylethylaminePhenylethylamineME6525231001C05332510327174
phosphatePhosphoric acidME6525241004C00009345365314
phosphoethanolaminePhosphoethanolamineME6525251015C00346604335299
pyruvic acidPyruvic acidME6525311060C00022213805174
succinic acidSuccinic acidME6525411110C00042370608247
taurineTaurineME6525431123C00245556690326
uric acidUric acidME6525531175C00366730691441
ureaUreaME6525521176C00086328888189
isocitric acidIsocitric acidME6524831198C00451617338245
azelaic acidAzelaic acidME6524402266C08261610651317
p-cresolP-CresolME6525202879C01468280360165
capric acidCapric acidME6524462969C01571451790229
lauric acidLauric acidME6524903893C02679547906117
stearic acidStearic acidME6525405281C01530787622117
riboseRiboseME6525355779C00121553135217
glucoseGlucoseME6524635793C00221659798319
alanineAlanineME6524335950C00041243971116
serineSerineME6525365951C00065395020218
aspartic acidAspartic acidME6524395960C00049480387232
glutamineGlutamineME6524655961C00064600315156
lysineLysineME6524945962C00047663483156
fructoseFructoseME6524595984C02336641863307
sucroseSucroseME6525425988C00089912704271
cholesterolCholesterolME6524485997C001871078536329
uridineUridineME6525546029C00299856709224
tyrosineTyrosineME6525516057C00082671252218
adenosine-5-monophosphateAMPME6524326083C000201038688169
leucineLeucineME6524916106C00123345845158
methionineMethionineME6525016137C00073483560176
phenylalaninePhenylalanineME6525226140C00079537804218
mannitolMannitolME6524996251C00392663215319
ornithine 4tmsOrnithineME6525146262C00077619548142
asparagineAsparagineME6524386267C00152553078188
histidineHistidineME6524776274C00135663790154
valineValineME6525556287C00183313502144
threonineThreonineME6525466288C00188409568218
tryptophanTryptophanME6525506305C00078780482202
isoleucineIsoleucineME6524856306C00407359251158
quinic acidQuinic acidME6525326508C00296634900345
ribitolRibitolME6525336912C00474575497217
xylitolXylitolME6525566912C00379567437217
oxoprolineOxoprolineME6525167405C01879485935156
pelargonic acidPelargonic acidME6525218158C01601399229117
dodecanolDodecanolME6524568193C02277507619243
behenic acidBehenic acidME6524418215C08281920648117
octadecanolStearyl alcoholME6525128221D01924755409327
shikimic acidShikimic acidME6525378742C00493611100204
citrullineCitrullineME6524509750C00327621404157
heptadecanoic acidMargaric acidME65247310465-751309117
gluconic acidGluconic acidME65246210690C00800693148333
maleimideMaleimideME65249610935C07272245118154
N-acetylglycine NISTN-AcetylglycineME65250710972-356109174
myristic acidMyristic acidME65250411005C06424634414117
2-hydroxybutanoic acid2-Hydroxybutyric acidME65242411266C05984259536131
piperidone2-PiperidinoneME65252712665-275603156
pseudo uridinePseudouridineME65252915047C02067813899217
mannoseMannoseME65250018950C00159645856205
1-monostearinMG 18:0/0:0/0:0ME65241924699D01947959214129
2,3-dihydroxypyridine2,3-DihydroxypyridineME65242128115-373895240
glutamic acidGlutamic acidME65246433032C00025529100246
3-aminoisobutyric acid3-Aminoisobutanoic acidME65242864956C05145309837102
1,5-anhydroglucitol1,5-AnhydrosorbitolME65241664960C07326633969217
parabanic acid NISTParabanic acidME65251967126C00802464991100
n-acetylglutamateN-Acetylglutamic acidME65250670914C00624477776158
tocopherol gamma-gamma-TocopherolME65254892729C024831026121223
indole-3-lactateIndolelactic acidME65248292904C02043764586202
alloxanoic acid NISTAlloxanoic acidME65243494146-785329331
lactamideLactamideME65248794220-265698232
2-hydroxyvaleric acid2-Hydroxyvaleric acidME65242698009-309587131
aminomalonateAminomalonic acidME652436100714C00872455754218
lactic acidLactic acidME652488107689C01432217657191
2,4-diaminobutyric acid minor12,4-Diaminobutyric acidME652422134490C03283441621100
xyloseXyloseME652557135191C00181546699307
prolineProlineME652528145742C00148364716142
2-deoxytetronic acid3,4-Dihydroxybutyric acidME652423150929-433456189
threonic acidThreonic acidME652545151152C01620497572292
hexuronic acidHexuronic acidME652475152867-667373160
isoheptadecanoic acid NIST15-Methylpalmitic acidME652484164860-737927117
threitolThreitolME652544169019C16884467595217
beta-sitosterolSitosterolME652444222284C017531128225129
erythritolErythritolME652457222285C00503471922217
malic acidMalic acidME652497222656C00711463180233
maltose 1MaltoseME652498439186C00208946601204
glyceric acidGlyceric acidME652467439194C00258377495189
N-acetylornithineN-AcetylornithineME652508439232C00437697086174
lyxitolL-ArabitolME652495439255C00532573587217
cysteine-glycineCys-GlyME652454439498C01419715335220
fucose 1FucoseME652460439650C02095578299160
arachidonic acidArachidonic acidME652437444899C0021983711591
fumaric acidFumaric acidME652461444972C00122390775245
palmitoleic acidPalmitoleic acidME652518445638C08362706508117
oleic acidOleic acidME652513445639C00712779120339
tocopherol alpha-alpha-TocopherolME652547638015C003761067809237
aconitic acidcis-Aconitic acidME652431643757C00417586815229
pyrophosphatePyrophosphateME652530644102C00013327517110
levoglucosanGlucosanME6524922724705-569637204
1-monopalmitinMG 16:0/0:0/0:0ME6524183084463C01885901749129
lactuloseLactuloseME6524893278275C07064929908204
isothreonic acid 1D-Threonic acidME6524865280363C00639489385292
squaleneSqualeneME6525395280370C0075197623795
linoleic acidLinoleic acidME6524935280450C01595777414150
N-methylalanineN-MethylalanineME6525115288725C02721286855130
xylulose NISTXyluloseME6525585289590C00312553450173
1-monooleinMG 18:1(9Z)/0:0/0:0ME6524175319879-952623129
ribonic acidRibonic acidME6525345460677C01685599680292
conduritol-beta-epoxideConduritol epoxideME6524519989541-675635318
trans-4-hydroxyprolinetrans-4-HydroxyprolineME65254911137200C01157484934140
2,3-dihydroxybutanoic acid NIST2,3-Dihydroxybutanoic acidME65242013120901-384796292
glycerol-3-galactosideGalactosylglycerolME65246916048618C05401805227204
hydroxycarbamate NISTHydroxycarbamic acidME65247816639161-325948278


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