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


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