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Analysis: GC UNSPECIFIED ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
xylulose NISTXyluloseME358213439205C00312553450173
xyloseXyloseME358214135191C00181543267103
xylitolXylitolME3582156912C00379567437217
xanthosineXanthosineME35821664959C01762926133325
xanthineXanthineME3582171188C00385701688353
vanillic acidVanillic acidME3582188468C06672597845297
valineValineME3582196287C00183313502144
urocanic acidUrocanic acidME358220736715C00785699866267
uridineUridineME3582216029C00299861508217
uric acidUric acidME3582221175C00366730691441
uracilUracilME3582231174C00106385735241
UDP-glucuronic acidUDP-glucuronic acidME35822417473C00167585473217
tyrosolTyrosolME35822510393C06044510842179
tyrosineTyrosineME3582266057C00082671252218
tyramineTyramineME3582275610C00483664737174
tryptophanTryptophanME3582286305C00078780482202
trehaloseTrehaloseME3582297427C01083948197191
trans-4-hydroxyprolinetrans-4-HydroxyprolineME3582305810C01157484934140
tocopherol gamma-gamma-TocopherolME35823192729C024831026121223
tocopherol delta- NISTdelta-TocopherolME35823292094C14151997765208
tocopherol alpha-alpha-TocopherolME358233638015C003761066526237
tocopherol acetateTocopherol acetateME35823486472C132021081080164
thymineThymineME3582351135C00178420133255
thymidineThymidineME3582365789C00214349402170
threonineThreonineME3582376288C00188408777218
threonic acidThreonic acidME3582385460407C01620497572292
threitolThreitolME358239169019C16884467595217
taurineTaurineME3582401123C00245558857326
tagatoseD-TagatoseME358241439312C00795629499307
sucroseSucroseME3582425988C00089915139271
stearic acidStearic acidME3582435281C01530787622117
sorbitolSorbitolME3582445780C00794667922217
sinapinic acidSinapic acidME35824580642C20448788416338
shikimic acidShikimic acidME3582468742C00493611100204
serineSerineME3582475951C00065395020218
salicylic acidSalicylic acidME358248338C00805480699267
saccharic acidGlucaric acidME35824933037C00818699211333
riboseRiboseME3582505779C00121553135217
ribonic acidRibonic acidME3582515460677C01685597646292
ribitolRibitolME358252827C00474575497217
resorcinolResorcinolME3582535054C01751411619239
quinic acidQuinic acidME3582546508C00296634900345
pyruvic acidPyruvic acidME3582551060C00022213805174
pyrogallol1,2,3-TrihydroxybenzeneME3582561057C01108495011239
putrescinePutrescineME3582571045C00138588119174
pseudo uridinePseudouridineME35825815047C02067813899217
propane-1,3-diol NISTPropane-1,3-diolME35825910442C02457214380177
prolineProlineME358260145742C00148364716142
piperidone2-PiperidinoneME35826112665-275603156
pipecolinic acidPipecolic acidME3582626931662-404121156
pinitolPinitolME358263164619C03844622466260
phytosphingosinePhytosphingosineME358264122121C12144910976204
p-hydroxylphenyllactic acid4-Hydroxyphenyllactic acidME3582659378C03672654036308
phosphatePhosphoric acidME3582661004C00009345365314
phenylethylaminePhenylethylamineME3582671001C05332513300174
phenylalaninePhenylalanineME3582686140C00079537804218
phenylacetic acidPhenylacetic acidME358269999C07086368081164
phenolPhenolME358270996C00146218927151
pentitolArabitolME358271827D00061563801307
pentadecanoic acidPentadecylic acidME35827213849C16537674647117
parabanic acid NISTParabanic acidME35827367126C00802464991100
pantothenic acidPantothenic acidME3582746613C12276690887291
palmitoleic acidPalmitoleic acidME358275445638C08362706508311
palmitic acidPalmitic acidME358276985C00249713809313
oxoprolineOxoprolineME3582777405C01879485935156
oxamic acidOxamic acidME358278974C01444338255190
orotic acidOrotic acidME358279967C00295586317254
ornithineOrnithineME3582806262C00077527113142
oleic acidOleic acidME358281445639C00712781527339
oleamide NISTOleamideME3582825283387C19670849710144
octadecylglycerolMG O-18:0ME3582833681C13858928878205
O-acetylserineO-AcetylserineME35828499478C00979414914174
norvalineNorvalineME35828565098C01826326715144
nonadecanoic acidNonadecylic acidME35828612591C16535822782117
nicotinic acidNicotinic acidME358287938C00253366992180
nicotinamideNiacinamideME358288936C00153469827179
N-acetylputrescineN-AcetylputrescineME358289122356C02714595523174
N-acetylornithineN-AcetylornithineME358290439232C00437694651174
N-acetylglycine NISTN-AcetylglycineME35829110972-356109174
N-acetylglutamateN-Acetylglutamic acidME35829270914C00624604748216
N-acetyl-D-mannosamineN-Acetyl-mannosamineME358293439281C00645731858319
n-acetyl-d-hexosamineN-AcetylhexosamineME35829424139C03878746341319
N-acetylaspartic acidN-Acetylaspartic acidME35829565065C01042548028158
myristic acidMyristic acidME35829611005C06424634414285
myo-inositolMyo-inositolME358297892C00137730022305
monomyristinMG 14:0ME35829879050-838305343
methionine sulfoxideMethionine sulfoxideME358299158980C02989637588128
methionineMethionineME3583006137C00073483560176
maltoseMaltoseME358301439186C00208946601204
malonic acidMalonic acidME358302867C00383305372233
malic acidMalic acidME358303525C00711463180233
maleimideMaleimideME35830410935C07272245118154
lyxoseLyxoseME358305439240C00476541086217
lyxitolL-ArabitolME358306439255C00532573587217
lysineLysineME3583075962C00047663483156
lithocholic acidLithocholic acidME3583089903C039901104161215
linoleic acidLinoleic acidME3583095280450C01595777414150
lignoceric acidLignoceric acidME35831011197C08320978597132
levoglucosanGlucosanME3583112724705-569637204
leucineLeucineME3583126106C00123346101158
lanosterolLanosterolME358313246983C017241129573393
lactuloseLactuloseME35831411333C07064929908204
lactic acidLactic acidME358315612C01432219848191
lactamideLactamideME35831694220-265698232
kynurenic acidKynurenic acidME3583173845C01717726186231
ketohexoseKetohexoseME358318439312C00795627414307
isothreonic acidD-Threonic acidME358319151152C00639489385292
isopentadecanoic acidIsopentadecylic acidME358320151014-663518117
isoleucineIsoleucineME3583216306C00407359251158
isoheptadecanoic acid NIST15-Methylpalmitic acidME358322164860-737927117
inositol-4-monophosphateInositol 4-phosphateME358323440043C03546845976315
inosineInosineME3583246021C00294897434230
indole-3-propionic acid3-Indolepropionic acidME3583253744-732249202
indole-3-lactateIndolelactic acidME35832692904C02043764586202
indole-3-acetateIndoleacetic acidME358327802C00954684929202
hypoxanthineHypoxanthineME358328790C00262619128265
hydroxycarbamate NISTHydroxycarbamic acidME35832916639161-325318278
hydroquinoneHydroquinoneME358330785C00530422583239
homoserineHomoserineME35833112647C00263443878218
homocystineDL-HomocystineME35833210010C01817874865128
histidineHistidineME3583336274C00135663790154
hexuronic acidHexuronic acidME358334152867-667373160
hexitolSorbitolME358335453C00392704741217
hexadecylglycerol NISTMG O-16:0ME35833672733C13859867593205
heptadecanoic acidMargaric acidME35833710465-751309117
guanosineGuanosineME3583386802C00387954962324
guanineGuanineME358339764C00242744307352
glycyl-prolineGly-ProME3583403013625-691662174
glycolic acidGlycolic acidME358341757C00160227636177
glycineGlycineME358342750C00037368707248
glycerol-alpha-phosphatesn-Glycero-3-phosphateME358343754C03189590747357
glycerol-3-galactosideGalactosylglycerolME35834416048618C05401800205204
glycerolGlycerolME358345753C00116344466205
glyceric acidGlyceric acidME358346439194C00258377495189
glutaric acidGlutaric acidME358347743C00489421596261
glutamineGlutamineME3583485961C00064600315156
glutamic acidGlutamic acidME35834933032C00025529100246
glucose-1-phosphateGlucose 1-phosphateME35835065533C00103594647217
glucoseGlucoseME35835164689C00221650867319
galacturonic acidGalacturonic acidME358352441476C08348669400333
galactoseGalactoseME358353439357C00984648756319
galactinolGalactinolME35835411727586C012351017580204
fumaric acidFumaric acidME358355444972C00122390016245
fucoseFucoseME358356439650C02095578299160
fructoseFructoseME358357439709C02336641863307
ferulic acidtrans-Ferulic acidME358358445858C01494732779338
ethanolamineEthanolamineME358359700C00189340131174
erythroseErythroseME358360439574C01796443306205
erythritolErythritolME358361222285C00503471922217
docosahexaenoic acidDocosahexaenoic acidME358362445580C0642990281991
dihydrocholesterolDihydrocholesterolME35836366066C129781082070215
diglycerolDiglycerolME35836442953-591074103
D-erythro-sphingosineSphingosineME3583655280335C00319859500204
deoxycholic acidDeoxycholic acidME358366222528C044831106875255
daidzeinDaidzeinME3583675281708C102081013259398
cytosinCytosineME358368597C00380486724254
cystineCystineME358369595C01420804619218
cysteineCysteineME3583705862C00097500158220
creatinineCreatinineME358371588C00791502599115
conduritol-beta-epoxideConduritol epoxideME3583729989541-675635318
citric acidCitric acidME358373311C00158617342273
cis-gondoic acidcis-Gondoic acidME3583745282768C16526847372367
cholic acidCholic acidME358375221493C054631109517253
cholesterolCholesterolME3583765997C001871078536129
cellobioseCellobioseME3583776255C01971932179204
catecholPyrocatecholME358378289C00090376695254
caprylic acidCaprylic acidME358379379C06423343457201
capric acidCapric acidME3583802969C01571452386229
butyrolactam NIST2-PyrrolidinoneME35838112025-277199142
butane-2,3-diol NIST2,3-ButanediolME358382262C03046205778117
biphenylBiphenylME3583837095C06588426625154
beta-sitosterolSitosterolME358384222284C017531128225129
beta-alaninebeta-AlanineME358385239C00099435564248
benzoic acidBenzoic acidME358386243C00180339067179
behenic acidBehenic acidME3583878215C08281920648117
aspartic acidAspartic acidME3583885960C00049480387232
asparagineAsparagineME3583896267C00152553078188
arachidonic acidArachidonic acidME358390444899C0021983711591
arachidic acidArachidic acidME35839110467C06425856421117
aminomalonateAminomalonic acidME358392100714C00872455754218
alpha-aminoadipic acidalpha-Aminoadipic acidME35839392136C00956573295260
allantoic acidAllantoic acidME358394203C00499723539259
alanine-alanineAla-AlaME3583955484352C00993522546116
alanineAlanineME3583965950C00041243971116
adenosineAdenosineME35839760961C00212918039236
adenineAdenineME358398190C00147646534264
acetophenone NISTAcetophenoneME3583997410C07113238615105
7-methylguanine NIST7-MethylguanineME35840011361C02242768706294
6-deoxyglucoseQuinovoseME358401441480C08352573663117
5'-deoxy-5'-methylthioadenosine5'-MethylthioadenosineME358402439176C00170967036236
5-aminovaleric acid5-Aminopentanoic acidME358403138C00431536657174
4-pyridoxic acid4-Pyridoxic acidME3584046723C00847673225309
4-hydroxyphenylacetic acid4-Hydroxyphenylacetic acidME358405127C00642542795179
4-hydroxycinnamic acidcis-p-Coumaric acidME358406637542C00811674616219
4-hydroxybutyric acid4-Hydroxybutyric acidME35840710413C00989325027233
4-hydroxybenzoate4-Hydroxybenzoic acidME358408135C00156537925223
4-aminobutyric acid4-Aminopentanoic acidME358409119C00334488730304
3-phenyllactic acidPhenyllactic acidME3584103848-516011193
3-hydroxybutyric acid3-Hydroxybutyric acidME35841192135C01089278632191
3-hydroxybenzoic acid3-Hydroxybenzoic acidME3584127420C00587507599267
3-hydroxy-3-methylglutaric acid3-Hydroxymethylglutaric acidME3584131662C03761521554247
3-aminoisobutyric acid3-Aminoisobutanoic acidME35841464956C05145452655248
3,6-anhydro-D-glucose3,6-Anhydro-glucoseME35841516069993C06478587617231
3,6-anhydro-D-galactose3,6-Anhydro-galactoseME35841616069996C06474588886231
3,4-dihydroxyhydrocinnamic acid NIST3,4-Dihydroxyhydrocinnamic acidME358417348154C10447673176179
3,4-dihydroxycinnamic acidCaffeic acidME358418689043C01197748847219
3-(4-hydroxyphenyl)propionic acidDesaminotyrosineME35841910394C01744598147179
3-(3-hydroxyphenyl)propionic acid3-(3-Hydroxyphenyl)propanoic acidME35842091C11457583925192
2-picolinic acidPicolinic acidME3584211018C10164383668180
2-monooleinMG 0:0/18:1(9Z)/0:0ME3584225319879-941794129
2-ketoisocaproic acidKetoleucineME35842370C0023331076189
2-hydroxyvaleric acid2-Hydroxyvaleric acidME35842498009-309587131
2-hydroxyhexanoic acid2-Hydroxyhexanoic acidME35842599824-323093159
2-hydroxyglutaric acid2-Hydroxyglutaric acidME35842643C02630506306247
2-hydroxybutanoic acid2-Hydroxybutyric acidME358427440864C05984258161131
2-deoxytetronic acid3,4-Dihydroxybutyric acidME358428150929-433456189
2'-deoxyguanosineDeoxyguanosineME358429187790C00330959764280
2-deoxyerythritol2-DeoxyerythritolME35843018302-354388117
2-aminophenol2-AminophenolME358431--438445150
2-aminobutyric acid2-Aminobutyric acidME3584326657C02721285825130
2,5-dihydroxypyrazine NIST2,5-DihydroxypyrazineME35843323368901-397526241
2,4-diaminobutyric acid2,4-Diaminobutyric acidME358434134490C03283570766174
1-monostearinMG 18:0/0:0/0:0ME35843524699D01947959214203
1-monopalmitinMG 16:0/0:0/0:0ME35843614900C01885901749129
1-monooleinMG 18:1(9Z)/0:0/0:0ME3584375283468-952623129
1-deoxyerythritol1-DeoxyerythritolME35843820497-357129117
1,2-anhydro-myo-inositol NIST1,2-Anhydro-myo-inositolME358439119054-651472318


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