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Analysis: GC 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 acidME13293067126C00802-100
xyloseXyloseME132881135191C00181-103
acetophenone NISTAcetophenoneME1330387410C07113-105
pyrophosphatePyrophosphateME1329181023C00013-110
adipic acidAdipic acidME133034196C06104-111
creatinineCreatinineME133013588C00791-115
alanineAlanineME1330335950C00041-116
2-deoxyerythritol2-DeoxyerythritolME13307118302--117
6-deoxyglucitol6-DeoxyglucitolME133040151266--117
arachidic acidArachidic acidME13302910467C06425-117
butane-2,3-diol NIST2,3-ButanediolME133023262C03046-117
digitoxoseDigitoxoseME13300794168--117
heptadecanoic acidMargaric acidME13297710465--117
pelargonic acidPelargonic acidME1329298158C01601-117
stearic acidStearic acidME1329075281C01530-117
5-hydroxymethyl-2-furoic acid NISTSumiki's acidME13304280642C20448-123
1,2-cyclohexanedioneCyclohexane-1,2-dioneME13307413006C06105-129
1-monopalmitinMG 16:0/0:0/0:0ME13307614900C01885-129
N-methylalanineN-MethylalanineME1329415288725C02721-130
2-hydroxybutanoic acid2-Hydroxybutyric acidME133068440864C05984-131
2-hydroxyvaleric acid2-Hydroxyvaleric acidME13306598009--131
butyrolactam NIST2-PyrrolidinoneME13302212025--142
valineValineME1328876287C00183-144
2-hydroxy-2-methylbutanoic acid2-Hydroxy-2-methyl-butyric acidME13306995433--145
hydroxylamineHydroxylamineME132971787C00192-146
phenolPhenolME132927996C00146-151
histidineHistidineME1329726274C00135-154
pimelic acidPimelic acidME132923385C02656-155
glutamineGlutamineME1329865961C00064-156
hydroxyproline dipeptide NIST-ME132970---156
lysineLysineME1329555962C00047-156
oxoprolineOxoprolineME1329357405C01879-156
citrullineCitrullineME1330159750C00327-157
isoleucineIsoleucineME1329636306C00407-158
leucineLeucineME1329586106C00123-158
N-acetylaspartic acidN-Acetylaspartic acidME13294665065C01042-158
N-acetylglutamateN-Acetylglutamic acidME13294570914C00624-158
fucoseFucoseME132997439650C02095-160
hexuronic acidHexuronic acidME132973152867--160
3-ureidopropionateUreidopropionic acidME133054---161
3-hydroxyphenylacetic acid3-Hydroxyphenylacetic acidME13305612122C05593-164
benzylalcoholBenzyl alcoholME1329342879C01468-165
glycocyamineGuanidoacetic acidME132980763C00581-171
ureaUreaME1328911176C00086-171
dehydroascorbic acidL-Dehydroascorbic acidME133010440667C05422-173
xylulose NISTXyluloseME132880439205C00312-173
ethanolamineEthanolamineME133000700C00189-174
N-acetylputrescineN-AcetylputrescineME132943122356C02714-174
putrescinePutrescineME1329191049C00138-174
pyruvic acidPyruvic acidME1329171060C00022-174
methionineMethionineME1329506137C00073-176
3-hydroxypropionic acidHydroxypropionic acidME13305568152C01013-177
glycolic acidGlycolic acidME132979757C00160-177
propane-1,3-diol NISTPropane-1,3-diolME13292110442C02457-177
3,4-dihydroxyhydrocinnamic acid NIST3,4-Dihydroxyhydrocinnamic acidME133052348154C10447-179
3,4-dihydroxyphenylacetic acid3,4-Dihydroxybenzeneacetic acidME133051547C01161-179
4-hydroxyphenylacetic acid4-Hydroxyphenylacetic acidME133046127C00642-179
benzoic acidBenzoic acidME133025243C00180-179
nicotinic acidNicotinic acidME132940938C00253-180
p-tolyl glucuronideP-Cresol glucuronideME132933154035--180
octanol NISTn-OctanolME132939---187
asparagineAsparagineME1330276267C00152-188
2-deoxytetronic acid3,4-Dihydroxybutyric acidME133070150929--189
oxalic acidOxalic acidME132936971C00209-190
trehaloseTrehaloseME132896---191
3-(3-hydroxyphenyl)propionic acid3-(3-Hydroxyphenyl)propanoic acidME13306091C11457-192
alpha-ketoglutarate2-Oxoglutaric acidME13303151C00026-198
dodecanoic acid, isopropanol ester NIST-ME133006---200
caprylic acidCaprylic acidME133020379C06423-201
indole-3-acetateIndoleacetic acidME132968802C00954-202
indole-3-lactateIndolelactic acidME13296792904C02043-202
N-acetyl-D-galactosamineN-Acetyl-D-galactosamineME132948---202
tryptophanTryptophanME1328956305C00078-202
cellobioseCellobioseME1330186255C01971-204
galactinolGalactinolME13299411727586C01235-204
glycerol-3-galactosideGalactosylglycerolME13298316048618C05401-204
isomaltoseIsomaltoseME132962439193C00252-204
leucroseLeucroseME132957165577--204
levoglucosanGlucosanME1329562724705--204
maltoseMaltoseME132951439186C00208-204
shikimic acidShikimic acidME1329108742C00493-204
erythroseErythroseME133001439574C01796-205
glycerolGlycerolME132984753C00116-205
threoseThreoseME132898441031C06463-205
2-hydroxyhippuric acidSalicyluric acidME13306610253C07588-206
1,5-anhydroglucitol1,5-AnhydrosorbitolME13307264960C07326-217
enolpyruvate NISTPhosphoenolpyruvic acidME1330051005C00074-217
erythritolErythritolME133004222285C00503-217
erythronic acidErythronic acidME1330032781043--217
glucoheptuloseGlucoheptuloseME1329915459879C02076-217
hexitolSorbitolME132976453C00392-217
hexonic acidGluconic acidME132975604--217
lyxitolL-ArabitolME132954439255C00532-217
lyxoseLyxoseME132953439240C00476-217
pseudo uridinePseudouridineME13292015047C02067-217
riboseRiboseME1329135779C00121-217
threitolThreitolME132901169019C16884-217
UDP-glucuronic acidUDP-glucuronic acidME13289317473C00167-217
uridineUridineME1328896029C00299-217
xylitolXylitolME1328836912C00379-217
aminomalonateAminomalonic acidME133030100714C00872-218
cystineCystineME133011595C01420-218
phenylalaninePhenylalanineME1329266140C00079-218
serineSerineME1329115951C00065-218
threonineThreonineME1328996288C00188-218
tyrosineTyrosineME1328946057C00082-218
3,4-dihydroxycinnamic acidCaffeic acidME133053689043C01197-219
cysteineCysteineME1330125862C00097-220
gluconic acid lactoneGluconolactoneME1329897027C00198-220
4-hydroxybenzoate4-Hydroxybenzoic acidME133049135C00156-223
sulfuric acidTG 16:0_18:1_18:1ME1329051118C00059-227
aconitic acidcis-Aconitic acidME133037643757C00417-229
capric acidCapric acidME1330212969C01571-229
inosineInosineME1329656021C00294-230
deoxypentitol1-Deoxy-D-ribitolME133009270738--231
digalacturonic acidDigalacturonic acidME133008439694C02273-233
malic acidMalic acidME132952525C00711-233
5'-deoxy-5'-methylthioadenosine5'-MethylthioadenosineME133041439176C00170-236
adenosineAdenosineME13303560961C00212-236
2,5-dihydroxypyrazine NIST2,5-DihydroxypyrazineME13307923368901--241
uracilUracilME1328921174C00106-241
fumaric acidFumaric acidME132996444972C00122-245
isocitric acidIsocitric acidME1329645318532C00451-245
glutamic acidGlutamic acidME13298733032C00025-246
2-hydroxyglutaric acid2-Hydroxyglutaric acidME13306743C02630-247
3-hydroxy-3-methylglutaric acid3-Hydroxymethylglutaric acidME1330571662C03761-247
citramalic acidCitramalic acidME1330171081C00815-247
erythronic acid lactoneErythrono-1,4-lactoneME1330025325915C02341-247
succinic acidSuccinic acidME1329061110C00042-247
3-aminoisobutyric acid3-Aminoisobutanoic acidME13305964956C05145-248
beta-alaninebeta-AlanineME133024239C00099-248
glycineGlycineME132981750C00037-248
catecholPyrocatecholME133019289C00090-254
orotic acidOrotic acidME132937967C00295-254
thymineThymineME1328971135C00178-255
N-carbamylglutamateCarglumic acidME132942121396C05829-257
1,2-dihydroxycylohexane NIST-ME133073---258
1-methyladenosine1-MethyladenosineME133077---259
allantoic acidAllantoic acidME133032203C00499-259
methylmaleic acidCitraconic acidME132949643798C02226-259
pinitolPinitolME132922164619C03844-260
glutaric acidGlutaric acidME132985743C00489-261
adenineAdenineME133036190C00147-264
hypoxanthineHypoxanthineME132969790C00262-265
3-(3-hydroxyphenyl)-3-hydroxypropionic acid NIST3-(3-Hydroxyphenyl)-3-hydroxypropanoic acidME133061102959--267
4-hydroxymandelic acid + homovanillic-ME133047---267
urocanic acidUrocanic acidME132888---267
4-methylcatechol4-MethylcatecholME1330459958C06730-268
citric acidCitric acidME133016311C00158-273
2-isopropylmalic acid2-Isopropylmalic acidME1330645280523C02504-275
indoxyl sulfateIndoxyl sulfateME13296610258--277
2,8-dihydroxyquinolineQuinoline-2,8-diolME13306297250C06342-290
5-hydroxy-3-indoleacetic acid5-Hydroxyindoleacetic acidME1330431826C05635-290
pantothenic acidPantothenic acidME1329316613C12276-291
2,3-dihydroxybutanoic acid NIST2,3-Dihydroxybutanoic acidME133063250402--292
galactonic acidGalactonic acidME132993128869C00880-292
isothreonic acidD-Threonic acidME132961151152C00639-292
ribonic acidRibonic acidME1329145460677C01685-292
tartaric acidTartaric acidME132903444305C00898-292
threonic acidThreonic acidME1329005460407C01620-292
4-hydroxyhippuric acid NIST4-Hydroxyhippuric acidME133048151012--294
7-methylguanine NIST7-MethylguanineME133039---294
3-hydroxy-3-(4'-hydroxy-3'-methoxyphenyl)propionic...-ME133058---297
vanillic acidVanillic acidME1328868468C06672-297
phosphoethanolaminePhosphoethanolamineME1329241015C00346-299
4-aminobutyric acid4-Aminopentanoic acidME133050119C00334-304
fructoseFructoseME132998439709C02336-307
ketohexoseKetohexoseME132960439312C00795-307
pentitolArabitolME132928827D00061-307
sophoroseSophoroseME132908441432C08250-307
tagatoseD-TagatoseME132904439312C00795-307
4-pyridoxic acid4-Pyridoxic acidME1330446723C00847-309
palmitic acidPalmitic acidME132932985C00249-313
phosphatePhosphoric acidME1329251004C00009-314
azelaic acidAzelaic acidME1330262266C08261-317
1,2-anhydro-myo-inositol NIST1,2-Anhydro-myo-inositolME133075119054--318
conduritol-beta-epoxideConduritol epoxideME1330149989541--318
glucoseGlucoseME13298864689C00221-319
hexoseHexoseME132974206C00738-319
N-acetyl-D-hexosamineN-AcetylhexosamineME13294724139C03878-319
N-acetylmannosamineN-Acetyl-mannosamineME132944439281C00645-319
xanthosineXanthosineME13288464959C01762-325
taurineTaurineME1329021123C00245-326
ascorbic acidVitamin CME13302854670067C00072-332
galacturonic acidGalacturonic acidME132992441476C08348-333
gluconic acidGluconic acidME1329906857417C00800-333
saccharic acidGlucaric acidME13291233037C00818-333
xylonic acidXylonic acidME1328826602431C00502-333
ferulic acidtrans-Ferulic acidME132999445858C01494-338
sinapinic acidSinapic acidME13290980642C20448-338
oleic acidOleic acidME132938445639C00712-339
quinic acidQuinic acidME1329166508C00296-345
guanineGuanineME132978764C00242-352
xanthineXanthineME1328851188C00385-353
glycerol-alpha-phosphatesn-Glycero-3-phosphateME132982754C03189-357
1-kestose1-KestoseME133078440080C03661-361
lactitolLactitolME132959157355C13542-361
raffinoseRaffinoseME132915439242C00492-361
uric acidUric acidME1328901175C00366-441
furoylglycine NIST2-FuroylglycineME13299521863--95


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