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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 acidME65267367126C00802464991100
xyloseXyloseME652715135191C00181543267103
acetophenone NISTAcetophenoneME6525807410C07113238615105
adipic acidAdipic acidME652582196C06104474435111
creatinineCreatinineME652603588C00791502599115
alanineAlanineME6525835950C00041243971116
1-deoxyerythritol1-DeoxyerythritolME652560--357129117
2-deoxyerythritol2-DeoxyerythritolME65256718302-354388117
arachidic acidArachidic acidME65258610467C06425856421117
behenic acidBehenic acidME6525918215C08281920648117
heptadecanoic acidMargaric acidME65263110465-751309117
lauric acidLauric acidME6526453893C02679547906117
nonadecanoic acidNonadecylic acidME65266612591C16535822782117
pelargonic acidPelargonic acidME6526758158C01601399229117
stearic acidStearic acidME6526955281C01530787622117
methionine sulfoxideMethionine sulfoxideME652657847C02989605401128
1-monooleinMG 18:1(9Z)/0:0/0:0ME6525625319879-952623129
1-monopalmitinMG 16:0/0:0/0:0ME6525633084463C01885901749129
1-monostearinMG 18:0/0:0/0:0ME65256424699D01947959214129
N-acetylmannosamineN-Acetyl-mannosamineME65266211096158C00645722897129
N-methylalanineN-MethylalanineME6526655288725C02721286855130
2-hydroxybutanoic acid2-Hydroxybutyric acidME65256911266C05984258161131
2-hydroxyvaleric acid2-Hydroxyvaleric acidME65257198009-309587131
butyrolactam NIST2-PyrrolidinoneME65259412025C11118277199142
ornithineOrnithineME6526696262C00077527113142
prolineProlineME652682145742C00148364716142
valineValineME6527126287C00183313502144
cerotinic acidCerotic acidME65259710469-1033286145
hydroxylamineHydroxylamineME652634787C00192253158146
itaconic acidItaconic acidME652641811C00490386511147
phthalic acidPhthalic acidME6526791017C01606567345147
linoleic acidLinoleic acidME6526475280450C01595777414150
glutamineGlutamineME6526235961C00064600315156
lysineLysineME6526485962C00047663483156
oxoprolineOxoprolineME6526717405C01879485935156
piperidone2-PiperidinoneME65268112665-275603156
citrullineCitrullineME6526019750C00327621404157
isoleucineIsoleucineME6526396306C00407359251158
leucineLeucineME6526466106C00123345845158
n-acetylglutamateN-Acetylglutamic acidME65266170914C00624477776158
trans-4-hydroxyprolinetrans-4-HydroxyprolineME65270511137200C01157460662158
fucose 1FucoseME652614439650C02095578299160
hexuronic acidHexuronic acidME652633152867-667373160
p-cresolP-CresolME6526742879C01468280360165
epsilon-caprolactamEpsilon-caprolactamME6526087768C06593353069170
xylulose NISTXyluloseME6527165289590C00312553450173
5-aminovaleric acid5-Aminopentanoic acidME652578138C00431540425174
ethanolamineEthanolamineME652612700C00189343800174
N-acetylornithineN-AcetylornithineME652663439232C00437697086174
putrescinePutrescineME6526841045C00138588119174
methionineMethionineME6526566137C00073483560176
glycolic acidGlycolic acidME652630757C00160227636177
benzoic acidBenzoic acidME652592243C00180339214179
nicotinamideNiacinamideME652664936C00153469827179
asparagineAsparagineME6525886267C00152553078188
2-deoxytetronic acid3,4-Dihydroxybutyric acidME652568150929-433456189
glyceric acidGlyceric acidME652625439194C00258377495189
ureaUreaME6527091176C00086328888189
oxalic acidOxalic acidME652670971C00209260513190
3-hydroxybutyric acid3-Hydroxybutyric acidME652577441C01089278829191
lactic acidLactic acidME652643107689C01432217657191
alpha-ketoglutarate2-Oxoglutaric acidME65258451C00026507392198
caprylic acidCaprylic acidME652596379C06423343457201
tryptophanTryptophanME6527066305C00078780482202
glycerol-3-galactosideGalactosylglycerolME65262716048618C05401805227204
lactuloseLactuloseME6526443278275C07064929908204
maltose 1MaltoseME652653439186C00208946601204
shikimic acidShikimic acidME6526928742C00493611100204
s(-)-willardiine(S)-WillardiineME6526895123C03584815363204
glycerolGlycerolME652626753C00116344466205
mannoseMannoseME65265518950C00159645856205
threoseThreoseME6527015460672C06463446119205
1,5-anhydroglucitol1,5-AnhydrosorbitolME65255964960C07326633969217
erythritolErythritolME652609222285C00503471922217
erythronic acidErythronic acidME6526102781043-512029217
glucoheptuloseGlucoheptuloseME652618102926C02076828606217
glucose-1-phosphateGlucose 1-phosphateME65262165533C00103594647217
hexitolSorbitolME652632453C00392704741217
lyxitolL-ArabitolME652649439255C00532573587217
lyxoseLyxoseME65265065550C00476541086217
pseudo uridinePseudouridineME65268315047C02067813899217
ribitolRibitolME6526866912C00474575497217
riboseRiboseME6526885779C00121553135217
sorbitolSorbitolME652693453C00794667922217
threitolThreitolME652698169019C16884467595217
xylitolXylitolME6527146912C00379567437217
aminomalonateAminomalonic acidME652585100714C00872455754218
cystineCystineME652604595C01420804619218
phenylalaninePhenylalanineME6526766140C00079537804218
serineSerineME6526915951C00065395020218
threonineThreonineME6527006288C00188409568218
tyrosineTyrosineME6527076057C00082671252218
tocopherol gamma-gamma-TocopherolME65270492729C024831026121223
uridineUridineME6527116029C00299856709224
aconitic acidcis-Aconitic acidME652581643757C00417586815229
capric acidCapric acidME6525952969C01571451790229
inosineInosineME6526366021C00294897184230
3,6-anhydro-D-galactose3,6-Anhydro-galactoseME65257416069996C06474590619231
3,6-anhydro-D-glucose3,6-Anhydro-glucoseME65257516069993C06478587617231
deoxypentitol1-Deoxy-D-ribitolME652606270738-528774231
aspartic acidAspartic acidME6525895960C00049480387232
lactamideLactamideME65264294220-265698232
malic acidMalic acidME652651222656C00711463180233
malonic acidMalonic acidME652652867C00383305372233
2-ketoglucose dimethylacetal NISTD-GlucosoneME652572159630-456913234
tocopherol alpha-alpha-TocopherolME652703638015C003761067809237
dehydroabietic acidDehydroabietic acidME65260515618C12078850374239
2,3-dihydroxypyridine2,3-DihydroxypyridineME65256628115-373895240
uracilUracilME6527081174C00106385735241
dodecanolDodecanolME6526078193C02277507619243
fumaric acidFumaric acidME652615444972C00122390016245
isocitric acidIsocitric acidME6526381198C00451617338245
glutamic acidGlutamic acidME65262233032C00025529100246
2-hydroxyglutaric acid2-Hydroxyglutaric acidME65257043C02630506306247
3-hydroxy-3-methylglutaric acid3-Hydroxymethylglutaric acidME6525761662C03761521554247
citramalic acidCitramalic acidME6525991081C00815456203247
erythronic acid lactoneErythrono-1,4-lactoneME6526115325915C02341407495247
succinic acidSuccinic acidME6526961110C00042370608247
beta-alaninebeta-AlanineME652593239C00099435564248
glycineGlycineME652629750C00037368707248
thymineThymineME6527021135C00178420133255
pinitolPinitolME652680164619C03844622466260
glutaric acidGlutaric acidME652624743C00489421260261
hypoxanthineHypoxanthineME652635790C00262619128265
sucroseSucroseME6526975988C00089915139271
citric acidCitric acidME652600311C00158617342273
2,3-dihydroxybutanoic acid NIST2,3-Dihydroxybutanoic acidME65256513120901-384796292
galactonic acidGalactonic acidME652616128869C00880690882292
isothreonic acid 1D-Threonic acidME6526405280363C00639489385292
ribonic acidRibonic acidME6526875460677C01685599680292
threonic acidThreonic acidME652699151152C01620497572292
1-hexadecanolCetyl alcoholME6525612682C00823679596299
phosphoethanolaminePhosphoethanolamineME6526781015C00346604335299
myo-inositolMyo-inositolME652658892C00137730022305
fructoseFructoseME6526135984C02336641863307
palmitic acidPalmitic acidME652672985C00249713809313
phosphatePhosphoric acidME6526771004C00009345365314
inositol-4-monophosphateInositol 4-phosphateME652637440043C03546845976315
azelaic acidAzelaic acidME6525902266C08261610651317
conduritol-beta-epoxideConduritol epoxideME6526029989541-675635318
galactoseGalactoseME6526176036C00984648756319
glucoseGlucoseME6526205793C00221659798319
mannitolMannitolME6526546251C00392663215319
N-acetyl-D-galactosamineN-Acetyl-D-galactosamineME65265935717C05021720730319
n-acetyl-d-hexosamineN-AcetylhexosamineME65266024139C03878746341319
octadecanolStearyl alcoholME6526678221D01924755409327
cholesterolCholesterolME6525985997C001871078536329
ascorbic acidVitamin CME65258754670067C00072672898332
gluconic acidGluconic acidME65261910690C00800693148333
saccharic acidGlucaric acidME65269033037C00818699211333
oleic acidOleic acidME652668445639C00712779120339
quinic acidQuinic acidME6526856508C00296634900345
xanthineXanthineME6527131188C00385701688353
glycerol-alpha-phosphatesn-Glycero-3-phosphateME652628754C03189590747357
uric acidUric acidME6527101175C00366730691441
2-ketoisocaproic acidKetoleucineME65257370C0023331076189
acetoacetateAcetoacetic acidME65257996C0016425245189
squaleneSqualeneME6526945280370C0075197623795


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