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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
2-hydroxyglutaric acid2-Hydroxyglutaric acidME38125743C02630506306247
keto-hexonic acid-ME38114650-645885349
alpha-ketoglutarate2-Oxoglutaric acidME38121851C00026507392198
2-ketoisocaproic acidKetoleucineME38125370C0023331076189
4-aminobutyric acid4-Aminopentanoic acidME381238119C00334488730304
4-hydroxyphenylacetic acid4-Hydroxyphenylacetic acidME381232127C00642542795179
4-hydroxybenzoate4-Hydroxybenzoic acidME381237135C00156537925223
5-aminovaleric acid5-Aminopentanoic acidME381231138C00431536657174
adipic acidAdipic acidME381223196C06104474435111
allantoic acidAllantoic acidME381221203C00499726050259
beta-alaninebeta-AlanineME381210239C00099435564248
citric acidCitric acidME381202311C00158617342273
4-hydroxymandelic acid4-Hydroxymandelic acidME381233328C11527601658267
salicylic acidSalicylic acidME381077338C00805480699267
pimelic acidPimelic acidME381094385C02656523205155
hexitolSorbitolME381163453C00392704741217
hippuric acidHippuric acidME381161464C01586637795206
malic acidMalic acidME381133525C00711463180233
creatinineCreatinineME381200588C00791502599115
cystineCystineME381198595C01420796604218
cytosinCytosineME381197597C00380486724254
isohexonic acid-ME381150604-698302333
lactic acidLactic acidME381142612C01432217657191
ethanolamineEthanolamineME381187700C00189344719174
glycineGlycineME381170750C00037368707248
glycerolGlycerolME381173753C00116344466205
glycerol-alpha-phosphatesn-Glycero-3-phosphateME381171754C03189590747357
glycolic acidGlycolic acidME381168757C00160227409177
glycocyamineGuanidoacetic acidME381169763C00581511016171
guanineGuanineME381166764C00242744307352
hydroxylamineHydroxylamineME381157787C00192255241146
hypoxanthineHypoxanthineME381156790C00262619128265
indole-3-acetateIndoleacetic acidME381155802C00954684929202
pentitolArabitolME381100827D00061563801307
ribitolRibitolME381082827C00474575497217
malonic acidMalonic acidME381132867C00383305372233
myo-inositolMyo-inositolME381122892C00137730022305
nicotinamideNiacinamideME381115936C00153469827179
nicotinic acidNicotinic acidME381114938C00253353934180
orotic acidOrotic acidME381109967C00295586317254
oxalic acidOxalic acidME381108971C00209260513190
palmitic acidPalmitic acidME381105985C00249713809313
phenylacetic acidPhenylacetic acidME381098999C07086368081164
enolpyruvate NISTPhosphoenolpyruvic acidME3811901005C00074234394217
phosphoethanolaminePhosphoethanolamineME3810951015C00346603912299
2-picolinic acidPicolinic acidME3812501018C10164383668180
pyrophosphatePyrophosphateME3810861023C00013327517110
putrescinePutrescineME3810871045C00138588872174
pyruvic acidPyruvic acidME3810851060C00022211668174
succinic acidSuccinic acidME3810691110C00042370608247
succinate semialdehydeSuccinic acid semialdehydeME3810701112C00232297024113
sulfuric acidTG 16:0_18:1_18:1ME3810671118C00059285430227
taurineTaurineME3810661123C00245556690326
thymineThymineME3810621135C00178420133255
uracilUracilME3810521174C00106385735241
uric acidUric acidME3810501175C00366731038441
ureaUreaME3810511176C00086332913189
xanthineXanthineME3810461188C00385701688353
5-hydroxy-3-indoleacetic acid5-Hydroxyindoleacetic acidME3812301826C05635777606290
5-methoxytryptamine5-MethoxytryptamineME3812291833C05659864466174
capric acidCapric acidME3812062969C01571452386229
kynurenic acidKynurenic acidME3811443845C01717726186231
3-phenyllactic acidPhenyllactic acidME3812423848-516011193
lauric acidLauric acidME3811413893C02679547906117
stearic acidStearic acidME3810725281C01530787622117
xanthurenic acidXanthurenic acidME3810455699C02470795062406
riboseRiboseME3810805779C00121553078217
sorbitolSorbitolME3810735780C00794667922217
trans-4-hydroxyprolinetrans-4-HydroxyprolineME3810565810C01157484934140
cysteineCysteineME3811995862C00097500158220
alanineAlanineME3812225950C00041244189116
serineSerineME3810765951C00065395020218
aspartic acidAspartic acidME3812125960C00049480387232
glutamineGlutamineME3811755961C00064600000156
lysineLysineME3811365962C00047663483156
sucroseSucroseME3810685988C00089912704271
cholesterolCholesterolME3812045997C001871078536129
inosineInosineME3811526021C00294897434230
uridineUridineME3810496029C00299861508217
tyrosineTyrosineME3810546057C00082671252218
leucineLeucineME3811406106C00123345845158
methionineMethionineME3811256137C00073483560176
phenylalaninePhenylalanineME3810976140C00079537804218
cellobioseCellobioseME3812056255C01971932179204
ornithineOrnithineME3811106262C00077527113142
asparagineAsparagineME3812136267C00152553078188
histidineHistidineME3811606274C00135663790154
valineValineME3810476287C00183313502144
threonineThreonineME3810636288C00188408777218
tryptophanTryptophanME3810556305C00078780482202
isoleucineIsoleucineME3811496306C00407359251158
quinic acidQuinic acidME3810846508C00296632897345
pantothenic acidPantothenic acidME3811036613C12276690887291
xylitolXylitolME3810446912C00379567437217
salicylaldehyde2-HydroxybenzaldehydeME3810786998C06202406586193
gluconic acid lactoneGluconolactoneME3811797027C00198645815220
oxoprolineOxoprolineME3811077405C01879490513156
pelargonic acidPelargonic acidME3811018158C01601399229117
behenic acidBehenic acidME3812118215C08281920648117
octadecanolStearyl alcoholME3811138221-755409327
shikimic acidShikimic acidME3810758742C00493611100204
tocopherol beta NISTbeta-tocopherolME3810598989C141521022815223
p-hydroxylphenyllactic acid4-Hydroxyphenyllactic acidME3811069378C03672654036308
3-(4-hydroxyphenyl)propionic acidDesaminotyrosineME38124710394C01744598147179
4-hydroxybutyric acid4-Hydroxybutyric acidME38123610413C00989325027233
propane-1,3-diol NISTPropane-1,3-diolME38108910442C02457214380177
heptadecanoic acidMargaric acidME38116510465-751309117
arachidic acidArachidic acidME38121610467C06425856421117
abietic acidAbietic acidME38122610569C06087862614256
maleimideMaleimideME38113410935C07272245118154
myristic acidMyristic acidME38112111005C06424634414285
hexadecaneHexadecaneME38116411006-52596485
7-methylguanine NIST7-MethylguanineME38122711361C02242768706294
butyrolactam NIST2-PyrrolidinoneME38120712025-277199142
3-hydroxyphenylacetic acid3-Hydroxyphenylacetic acidME38124412122C05593527648164
piperidone2-PiperidinoneME38109112665-275603156
1,2-cyclohexanedioneCyclohexane-1,2-dioneME38126013006C06105552422129
methanolphosphateMethanolphosphateME38112613130-289520241
1-monopalmitinMG 16:0/0:0/0:0ME38126214900C01885901749129
pseudo uridinePseudouridineME38108815047C02067813899217
UDP-glucuronic acidUDP-glucuronic acidME38105317473C00167587601217
mannoseMannoseME38112818950C00159645856205
n-acetyl-d-hexosamineN-AcetylhexosamineME38112024139C03878746341319
1-monostearinMG 18:0/0:0/0:0ME38126124699D01947959214203
1-methyladenosine1-MethyladenosineME38126327476C02494829921259
glutamic acidGlutamic acidME38117633032C00025529100246
saccharic acidGlucaric acidME38107933037C00818699211333
adenosineAdenosineME38122460961C00212918039236
glucoseGlucoseME38117864689C00221657941319
3-aminoisobutyric acid3-Aminoisobutanoic acidME38124664956C05145452655248
N-acetylaspartic acidN-Acetylaspartic acidME38111965065C01042548028158
dihydrocholesterolDihydrocholesterolME38119266066C129781082070215
parabanic acid NISTParabanic acidME38110267126C00802464991100
phenaceturic acidPhenylacetylglycineME38109968144C0559865435191
3-hydroxypropionic acidHydroxypropionic acidME38124368152C01013269265177
N-acetylglutamateN-Acetylglutamic acidME38111870914C00624604748216
sinapinic acidSinapic acidME38107480642C20448788416338
tocopherol acetateTocopherol acetateME38106186472C132021081080164
tocopherol delta- NISTdelta-TocopherolME38105892094C14151997765208
3-hydroxybutyric acid3-Hydroxybutyric acidME38124592135C01089278829191
alpha-aminoadipic acidalpha-Aminoadipic acidME38121992136C00956573295260
tocopherol gamma-gamma-TocopherolME38105792729C024831026121223
zymosterolZymosterolME38104092746C054371088064129
melezitoseMelezitoseME38112792817C082431146704361
indole-3-lactateIndolelactic acidME38115492904C02043764586202
alloxanoic acid NISTAlloxanoic acidME38122094146-584472331
lactamideLactamideME38114394220-265698232
dehydroabietic acidDehydroabietic acidME38119594391C12078850374239
2-hydroxyvaleric acid2-Hydroxyvaleric acidME38125498009-309587131
2-hydroxyhexanoic acid2-Hydroxyhexanoic acidME38125699824-323093159
aminomalonateAminomalonic acidME381217100714C00872455754218
2-monopalmitinMG 0:0/16:0/0:0ME381251123409-890356129
galactonic acidGalactonic acidME381181128869C00880690882292
xyloseXyloseME381042135191C00181546699307
prolineProlineME381090145742C00148364523142
2-deoxytetronic acid3,4-Dihydroxybutyric acidME381259150929-433456189
4-hydroxyhippuric acid NIST4-Hydroxyhippuric acidME381234151012-784581294
isothreonic acidD-Threonic acidME381147151152C00639489385292
hexuronic acidHexuronic acidME381162152867-667373160
methionine sulfoxideMethionine sulfoxideME381124158980C02989637588128
pinitolPinitolME381093164619-624716260
threitolThreitolME381065169019C16884467595217
beta-sitosterolSitosterolME381208222284C017531128225129
erythritolErythritolME381189222285C00503471922217
2,3-dihydroxybutanoic acid NIST2,3-Dihydroxybutanoic acidME381249250402-384796292
deoxypentitol1-Deoxy-D-ribitolME381193270738-528774231
3,4-dihydroxyhydrocinnamic acid NIST3,4-Dihydroxyhydrocinnamic acidME381240348154C10447673176179
maltoseMaltoseME381130439186C00208946601204
glyceric acidGlyceric acidME381174439194C00258377495189
xylulose NISTXyluloseME381041439205C00312553450173
raffinoseRaffinoseME381083439242C004921120886361
lyxitolL-ArabitolME381135439255C00532573587217
N-acetylmannosamineN-Acetyl-mannosamineME381117439281C00645722897319
ketohexoseKetohexoseME381145439312C00795627414307
glucose-6-phosphateGlucose 6-phosphateME381177439427C01172810287387
erythroseErythroseME381188439574C01796443306205
maltotrioseMaltotrioseME381129439586C018351176044361
fucoseFucoseME381185439650C02095578299160
1-kestose1-KestoseME381264440080C036611123027361
dehydroascorbic acidL-Dehydroascorbic acidME381194440667C05422633423173
2-hydroxybutanoic acid2-Hydroxybutyric acidME381258440864C05984259536131
beta-gentiobiosebeta-GentiobioseME381209441422C08240965404160
arachidonic acidArachidonic acidME381215444899C0021983433991
fumaric acidFumaric acidME381184444972C00122390016245
docosahexaenoic acidDocosahexaenoic acidME381191445580C0642990281991
palmitoleic acidPalmitoleic acidME381104445638C08362704511311
oleic acidOleic acidME381111445639C00712779120339
ferulic acidtrans-Ferulic acidME381186445858C01494732779338
maltitolMaltitolME381131493591D04845976828361
4-hydroxycinnamic acidcis-p-Coumaric acidME381235637542C00811674616219
tocopherol alpha-alpha-TocopherolME381060638015C003761067809237
aconitic acidcis-Aconitic acidME381225643757C00417586815229
3,4-dihydroxycinnamic acidCaffeic acidME381241689043C01197748847219
urocanic acidUrocanic acidME381048736715C00785699866267
levoglucosanGlucosanME3811392724705-569637204
glycyl prolineGly-ProME3811673013625-691357174
mucic acidGalactaric acidME3811233037582C00879709842333
linoleic acidLinoleic acidME3811385280450C01595777414150
stigmasterolStigmasterolME3810715280794C054421110837255
linolenic acidOctadecatrienoic acidME3811375280934C06427780376108
daidzeinDaidzeinME3811965281708C102081013259398
cis-gondoic acidcis-Gondoic acidME3812035282768C16526847372367
oleamide NISTOleamideME3811125283387C19670849710144
N-methylalanineN-MethylalanineME3811165288725C02721285825130
isocitric acidIsocitric acidME3811515318532C00451616323245
2-monooleinMG 0:0/18:1(9Z)/0:0ME3812525319879-941794129
2-hydroxypyrazinyl-2-propenoic acid ethyl ester NI...-ME3812555371086-493127121
galactitolGalactitolME3811825460044C01507669079319
threonic acidThreonic acidME3810645460407C01620497572292
ribonic acidRibonic acidME3810815460677C01685597646292
xylonic acidXylonic acidME3810436602431C00502589278333
gluconic acidGluconic acidME3811806857417C00800693148333
pipecolinic acidPipecolic acidME3810926931662-404121156
conduritol-beta-epoxideConduritol epoxideME3812019989541-675635318
isoriboseD-RibopyranoseME38114810975657-558730217
galactinolGalactinolME38118311727586C012351017580204
glycerol-3-galactosideGalactosylglycerolME38117216048618C05401805227204
3,6-anhydro-D-galactose3,6-Anhydro-galactoseME38123916069996C06474588886231
hydroxycarbamate NISTHydroxycarbamic acidME38115816639161-325318278
2,5-dihydroxypyrazine NIST2,5-DihydroxypyrazineME38124823368901-397526241
ascorbic acidVitamin CME38121454670067C00072672898332
5-methyluridine NISTRibothymidineME381228--872353259
hydrocinnamic acidHydrocinnamic acidME381159--435454104
indole-3-propionate3-Indolepropionic acidME381153--732249202
phenylpyruvatePhenylpyruvic acidME381096--51775391


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