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Analysis: Liquid chromatography time-of-flight mass spectometry POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2-Hydroxybutyric acid2-Hydroxybutyric acidME535470440864--103.041
3-Hydroxybutyric acid3-Hydroxybutyric acidME535480441--103.041
CadaverineCadaverineME535523273--103.123
3-Aminoisobutyric acid3-Aminoisobutanoic acidME53547964956--104.071
GABAgamma-Aminobutyric acidME535570119--104.071
N-MethylalanineN-MethylalanineME5356375288725--104.071
CholineCholineME535530305--104.108
Glyceric acidGlyceric acidME535584439194--105.020
SerSerineME535692617--106.051
DiethanolamineDiethanolamineME5355558113--106.087
HypotaurineHypotaurineME535606107812--110.028
UracilUracilME5357251174--113.035
1-Pyrroline 5-carboxylic acid1-Pyrroline-5-carboxylic acidME535461440162--114.055
CreatinineCreatinineME535544588--114.066
Fumaric acidFumaric acidME535569444972--115.005
2-Oxoisovaleric acidKetoisovaleric acidME53547549--115.042
Hexanoic acidCaproic acidME5355978892--115.077
3-Amino-2-piperidone3-Amino-2-piperidoneME5354785200225--115.087
ProProlineME535672614--116.071
Succinic acidSuccinic acidME5356991110--117.020
β-Hydroxyisovaleric acid3-Hydroxyisovaleric acidME53573569362--117.056
BetaineBetaineME535520247--118.087
ValValineME5357311182--118.087
allo-ThreonineAllothreonineME53550499289--120.065
HomoserineHomoserineME53560312647--120.065
ThrThreonineME5357106288--120.066
Benzoic acidBenzoic acidME535519243--121.031
CysCysteineME535546594--122.028
2-Amino-2-(hydroxymethyl)-1,3-propanediol2-Amino-2-methylol-propane-1,3-diolME5354646503--122.081
NicotinamideNiacinamideME535647936--123.056
Nicotinic acidNicotinic acidME535648938--124.040
Picolinic acidPicolinic acidME5356701018--124.040
5-OxoprolinePyroglutamic acidME5354897405--128.036
Citraconic acidCitraconic acidME535537643798--129.020
Heptanoic acidHeptylic acidME5355968094--129.092
N-AcetylalanineN-AcetylalanineME53562788064--130.052
Pipecolic acidPipecolic acidME535671439227--130.087
trans-Glutaconic acidGlutaconic acidME5357135280498--131.035
Glutaric acidGlutaric acidME535578743--131.036
3-Ureidopropionic acidUreidopropionic acidME535485111--131.047
2-Hydroxy-4-methylvaleric acidLeucinic acidME535469439960--131.073
N-AcetylputrescineN-AcetylputrescineME535634122356--131.119
AgmatineAgmatineME535502199--131.129
cis-4-Hydroxyprolinecis-4-HydroxyprolineME535533440014--132.066
HydroxyprolineHydroxyprolineME5356055810--132.066
CreatineCreatineME535543586--132.077
IleIsoleucineME535608791--132.103
LeuLeucineME535616857--132.103
Malic acidMalic acidME535621525--133.015
AsnAsparagineME535514236--133.061
Gly-GlyGly-GlyME53558311163--133.061
OrnithineOrnithineME535657389--133.098
Thiaproline-ME5357099934--134.028
AspAspartic acidME535515424--134.045
HomocysteineHomocysteineME535601778--136.044
AdenineAdenineME535498190--136.063
p-Hydroxybenzoic acid4-Hydroxybenzoic acidME535658135--137.025
HypoxanthineHypoxanthineME535607790--137.046
Anthranilic acid2-Aminobenzoic acidME535508227--138.056
TyramineTyramineME5357215610--138.092
Urocanic acidUrocanic acidME535729736715--139.052
Ethanolamine phosphatePhosphoethanolamineME5355631015--140.013
Octanoic acidCaprylic acidME535654379--143.109
2-Oxoglutaric acid2-Oxoglutaric acidME53547451--145.015
4-Guanidinobutyric acid4-Guanidinobutanoic acidME535486500--146.094
AcetylcholineAcetylcholineME535497187--146.118
γ-Butyrobetaine3-DehydroxycarnitineME535736134--146.118
SpermidineSpermidineME5356931102--146.166
2-Hydroxyglutaric acid2-Hydroxyglutaric acidME53547143--147.031
GlnGlutamineME535572738--147.077
LysLysineME535620866--147.114
N-AcetylserineN-AcetylserineME53563565249--148.061
O-AcetylserineO-AcetylserineME53565299478--148.061
GluGlutamic acidME535573611--148.062
3-Phenylpropionic acidHydrocinnamic acidME535483107--149.060
MetMethionineME535622876--150.059
3-Methyladenine3-MethyladenineME5354821673--150.078
TriethanolamineTriethanolamineME5357157618--150.113
Cysteinesulfinic acid3-Sulfino-alanineME5355501549098--152.003
GuanineGuanineME535593764--152.059
XanthineXanthineME5357321188--153.041
HisHistidineME535598773--156.078
2-Oxoadipic acidOxoadipic acidME53547371--159.031
N6-MethyllysineN(6)-MethyllysineME535642164795--161.129
N-Methylglutamic acidN-Methyl-glutamic acidME535638439377--162.076
CarnitineCarnitineME53552585--162.113
5-Hydroxylysine5-HydroxylysineME5354873032849--163.109
Terephthalic acidTerephthalic acidME5357047489--165.020
Homocysteinesulfinic acidHomocysteinesulfinic acidME535602161712--166.019
Methionine sulfoxideMethionine sulfoxideME535623158980--166.053
7-Methylguanine7-MethylguanineME53549211361--166.073
PhePhenylalanineME535666994--166.087
Phosphoenolpyruvic acidPhosphoenolpyruvic acidME5356671005--166.976
Uric acidUric acidME5357271175--167.023
PyridoxalPyridoxalME5356781050--168.067
Dihydroxyacetone phosphateDihydroxyacetone phosphateME535556668--168.992
Tyr-Arg_divalentTyr-ArgME535720123804--169.596
Glycerol 3-phosphatesn-Glycero-3-phosphateME535586439162--171.008
Decanoic acidCapric acidME5355532969--171.140
cis-Aconitic acidcis-Aconitic acidME535536643757--173.010
Formiminoglutamic acidFormiminoglutamic acidME535566439233--173.058
Ascorbic acidVitamin CME53551354670067--175.026
N-Carbamoylaspartic acidN-Carbamoylaspartic acidME53563693072--175.037
N5-EthylglutamineN(5)-Ethyl-glutamineME535640439378--175.109
N-AcetylornithineN-AcetylornithineME535633439232--175.109
ArgArginineME5355116322--175.120
CitrullineCitrullineME5355399750--176.104
Cys-GlyCys-GlyME535547439498--179.047
GluconolactoneGluconolactoneME5355747027--179.055
Homovanillic acidHomovanillic acidME5356041738--181.052
TyrTyrosineME5357191153--182.082
HarmanHarmanME5355955281404--183.093
O-PhosphoserinePhosphoserineME53565368841--184.003
PhosphorylcholineCholine phosphateME5356681014--184.074
2-Phosphoglyceric acid2-Phosphoglyceric acidME535476439278--184.987
3-Phosphoglyceric acid3-Phosphoglyceric acidME535484439183--184.987
Azelaic acidAzelaic acidME5355172266--187.099
N1-AcetylspermidineN1-AcetylspermidineME535639496--188.177
N8-AcetylspermidineN8-AcetylspermidineME535643123689--188.177
N-AcetyllysineN(2)-AcetyllysineME53563192907--189.124
N6-AcetyllysineN6-AcetyllysineME53564192832--189.125
Nω-MethylarginineTarginineME535650132862--189.136
N-AcetylmethionineN-AcetylmethionineME535632448580--190.056
HomocitrullineHomocitrullineME53560065072--190.120
Citric acidCitric acidME535538311--191.021
Quinic acidQuinic acidME5356806508--191.049
Gly-AspGly-AspME53558297363--191.068
2,6-Diaminopimelic acid2,6-Diaminopimelic acidME535463439283--191.103
N-AcetylhistidineN-AcetylhistidineME53563075619--198.089
Lauric acidLauric acidME5356153893--199.172
ADMADimethylarginineME535500123831--203.151
SDMASymmetric dimethylarginineME535690169148--203.151
O-AcetylcarnitineCAR 2:0ME535651439756--204.124
TrpTryptophanME5357181148--205.098
CarboxymethyllysineN(6)-Carboxymethyl-lysineME535524123800--205.119
KynurenineKynurenineME535613846--209.094
Pantothenic acidPantothenic acidME5356636613--218.105
β-Ala-Lys-ME535734440638--218.151
5-Hydroxytryptophan5-Hydroxy-tryptophanME535488439280--221.094
CystathionineCystathionineME535548834--223.076
Myristic acidMyristic acidME53562611005--227.204
Ribose 5-phosphateRibose 5-phosphateME535682439167--229.013
Ribulose 5-phosphateRibulose 5-phosphateME535683439184--229.014
ButyrylcarnitineCAR 4:0ME535522439829--232.155
IsobutyrylcarnitineCAR 3:0;2MeME535611168379--232.155
Thr-AspThr-AspME5357113280446--235.092
7,8-Dihydrobiopterin7,8-DihydrobiopterinME535491119055--240.109
CystineCystineME535551595--241.032
Pentadecanoic acidPentadecylic acidME53566513849--241.220
2-Deoxyglucose 6-phosphate2-Deoxy-D-glucose 6-phosphateME535468440992--243.028
2-Hydroxytetradecanoic acid2-Hydroxymyristic acidME535472656737--243.200
CytidineCytidineME5355526175--244.101
UridineUridineME5357286029--245.081
BiotinBiotinME535521171548--245.098
IsovalerylcarnitineCAR 4:0;3MeME5356126426851--246.170
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME5356791053--249.065
γ-Glu-Cysgamma-GlutamylcysteineME535737123938--251.070
Palmitoleic acidPalmitoleic acidME535660445638--253.220
PenciclovirPenciclovirME5356644725--254.125
DyphyllineDyphyllineME5355593182--255.109
Palmitic acidPalmitic acidME535659985--255.236
Glycerophosphocholinesn-Glycero-3-phosphocholineME535587439285--258.111
myo-Inositol 2-phosphatemyo-Inositol 2-phosphateME535625160886--259.023
Fructose 6-phosphateFructose 6-phosphateME535568603--259.024
Glucose 1-phosphateGlucose 1-phosphateME53557665533--259.024
Glucose 6-phosphateGlucose 6-phosphateME5355775958--259.024
SulfotyrosineSulfotyrosineME535700514186--260.026
Glucosamine 6-sulfuric acidGlucosamine 6-sulfateME53557572361--260.045
ThiamineThiamineME5357071130--265.113
2'-DeoxyguanosineDeoxyguanosineME535462187790--268.105
AdenosineAdenosineME53549960961--268.106
InosineInosineME5356106021--269.089
6-Phosphogluconic acid6-Phosphogluconic acidME53549091493--275.019
Stearidonic acidStearidonic acidME5356965312508--275.205
SaccharopineSaccharopineME535689160556--277.141
Linolenic acidOctadecatrienoic acidME5356185280934--277.220
Linoleic acidLinoleic acidME5356175280450--279.236
Oleic acidOleic acidME535655445639--281.252
1-Methyladenosine1-MethyladenosineME53546027476--282.121
Stearic acidStearic acidME5356955281--283.267
GuanosineGuanosineME5355946802--284.100
His-GluHis-GluME5355997010583--285.120
Sedoheptulose 7-phosphateSedoheptulose 7-phosphateME535691165007--289.035
TestosteroneTestosteroneME5357056013--289.208
Ophthalmic acidOphthalmic acidME5356567018721--290.136
Ricinoleic acid-1Ricinoleic acidME535684643684--297.246
Ricinoleic acid-2Ricinoleic acidME535685643684--297.246
N-Acetylglucosamine 1-phosphateN-Acetyl-D-glucosamine 1-phosphateME535628440272--300.051
N-Acetylglucosamine 6-phosphateN-Acetyl-glucosamine 6-phosphateME535629440996--300.051
PalmitoylethanolamidePalmitoyl-EAME5356624671--300.293
Streptomycin sulfate_+H2O_divalentStreptomycinME53569819649--300.646
cis-5,8,11,14,17-Eicosapentaenoic acidEPAME535534446284--301.221
SphinganineSphinganineME53569491486--302.309
Abietic acid-3Abietic acidME53549510569--303.231
Abietic acid-2Abietic acidME53549410569--303.233
Arachidonic acidArachidonic acidME535510444899--303.236
Abietic acid-1Abietic acidME53549310569--303.239
cis-8,11,14-Eicosatrienoic acidDihomo-gamma-linolenic acidME5355355280581--305.252
EstriolEstriolME5355615756--306.208
Glutathione (GSSG)_divalentOxidized glutathioneME53558065359--307.085
cis-11,14-Eicosadienoic acid11Z,14Z-Eicosadienoic acidME5355316439848--307.267
Glutathione (GSH)GlutathioneME535579124886--308.092
cis-11-Eicosenoic acidcis-Gondoic acidME5355325282768--309.283
Arachidic acidArachidic acidME53550910467--311.298
PhytosphingosinePhytosphingosineME535669122121--318.302
dTMPdTMPME5355589700--321.053
CMPCMPME5355406131--322.047
S-MethylglutathioneS-MethylglutathioneME535688115260--322.106
UMPUMPME5357246030--323.031
Linoleyl ethanolamideLinoleoyl-EAME5356195283446--324.292
Stearoyl ethanolamideStearoyl-EAME53569727902--328.319
Testosterone acetateTestosterone acetateME53570692145--331.230
NMNNicotinamide ribotideME53564914180--335.065
Prostaglandin B2PGB2ME5356755280881--335.226
Ascorbate 2-glucoside-ME53551254693473--337.079
Erucic acidcis-Erucic acidME5355605281116--337.315
Fructose 1,6-diphosphateFructose 1,6-bisphosphateME535567172313--338.991
Behenic acidBehenic acidME5355188215--339.330
Thiamine phosphateTMPME5357081131--345.079
AMPAMPME5355066083--346.058
IMPIMPME5356098582--347.042
Tricosanoic acidTricosylic acidME53571417085--353.346
GMPGMPME5355916804--362.052
NADPH_divalentNADPHME5356465884--371.542
RiboflavinRiboflavinME535681493570--377.147
2-Arachidonoylglycerol-1-ME5354655282280--379.279
2-Arachidonoylglycerol-3MG 20:4ME5354675282280--379.288
2-Arachidonoylglycerol-2MG 20:4ME5354665282280--379.289
CoA_divalentCoenzyme AME53554187642--382.553
S-AdenosylhomocysteineS-AdenosylhomocysteineME535686439155--385.130
PRPPPhosphoribosyl pyrophosphateME5356767339--388.946
Deoxycholic acidDeoxycholic acidME535554222528--391.289
FAD_divalentFADME535564643975--391.574
S-AdenosylmethionineS-AdenosylmethionineME53568734755--399.146
PalmitoylcarnitineCAR 16:0ME53566111953816--400.345
CDPCDPME5355266132--402.013
UDPUDPME5357226031--402.997
Acetyl CoA_divalentAcetyl-CoAME535496444493--403.557
Cholic acidCholic acidME535529221493--407.283
Propionyl CoA_divalentPropionyl-CoAME53567492753--410.567
DiosgeninDiosgeninME53555799474--415.328
3',5'-ADPAdenosine 3',5'-diphosphateME535477159296--426.024
ADPADPME5355016022--426.025
Cysteine glutathione disulfideS-Glutathionyl-cysteineME53554910455148--427.097
GDPGDPME5355718977--442.020
Glycochenodeoxycholic acidGlycochenodeoxycholic acidME53558812544--448.309
Glycodeoxycholic acidGlycodeoxycholic acidME5355903035026--448.310
FMNFMNME535565643976--455.099
Glycocholic acidGlycocholic acidME53558910140--464.306
Cholesterol sulfateCholesterol sulfateME53552865076--465.307
CTPCTPME5355456176--481.979
UTPUTPME5357306133--482.964
CDP-cholineCDP-cholineME53552713804--487.102
Taurodeoxycholic acidTaurodeoxycholic acidME53570392042745--498.292
Taurochenodeoxycholic acidTaurochenodeoxycholic acidME535701387316--498.293
ATPATPME5355165957--505.991
Taurocholic acidTaurocholic acidME53570246783527--514.288
GTPGTPME5355926830--521.987
UDP-glucuronic acidUDP-glucuronic acidME53572317473--579.030
UreaUreaME5357261176--61.040
EthanolamineEthanolamineME535562700--62.061
TrilaurinTG 12:0/12:0/12:0ME53571610851--656.588
NAD+NADME5356445893--662.104
1,2-Dipalmitoyl-glycero-3-phosphoethanolaminePE 16:0/16:0ME535459445468--692.524
Propionic acidPropionic acidME5356731032--73.030
AminoacetoneAminoacetoneME535505215--74.060
NADP+NADPME5356455886--742.069
GlyGlycineME535581750--76.040
Trimethylamine N-oxideTrimethylamine N-oxideME5357171145--76.076
Coenzyme Q10Coenzyme Q10ME5355425281915--863.690
Morpholine-ME5356248083--88.076
Lactic acidLactic acidME535614612--89.025
3-Hydroxypropionic acidHydroxypropionic acidME53548168152--89.026
PutrescinePutrescineME5356771045--89.108
β-Alabeta-AlanineME535733239--90.056
AlaAlanineME535503602--91.058
AnilineAnilineME5355076115--92.051
GlycerolGlycerolME535585753--93.055
Tiglic acidTiglic acidME535712125468--99.046


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