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Analysis: UPLC UNSPECIFIED ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
3-Methy2-oxovaleric acid(S)-3-Methyl-2-oxopentanoic acidME39005547C006719.915131.1
Alpha-ketoisovaleric acidKetoisovaleric acidME39007149C001419.35117
Oxoglutaric acid2-Oxoglutaric acidME39020251C000269.469145
KetoleucineKetoleucineME39014270C0023310.014131.1
Oxoadipic acidOxoadipic acidME39020171C003229.768159
Protocatechuic acidProtocatechuic acidME39021872C002304.655155
Acetoacetic acidAcetoacetic acidME39006496C001649.82101
Hydrocinnamic acidHydrocinnamic acidME390133107C056297.585151.1
Gamma-Aminobutyric acidgamma-Aminobutyric acidME390112119C003341.767104.1
p-Hydroxyphenylacetic acid4-Hydroxyphenylacetic acidME390203127C006424.947151
5-Aminolevulinic acid5-Amino-levulinic acidME390059137C004303.375130.1
Acetic acidAcetic acidME390063176C000333.47659
Adipic acidAdipic acidME390067196C061046.504145.1
Beta-Alaninebeta-AlanineME390080239C000991.64890
Benzoic acidBenzoic acidME390079243C001806.349123
Butyric acidButyric acidME390081264C002465.43687.1
Citric acidCitric acidME390089311C001587.579191
Caprylic acidCaprylic acidME390194379C064239.883143.1
Pimelic acidPimelic acidME390215385C026566.852159.1
Hippuric acidHippuric acidME390131464C015865.664180.1
Methylmalonic acidMethylmalonic acidME390179487C021705.997119
CreatineCreatineME390091586C003001.97132.1
DimethylglycineDimethylglycineME390102673C010261.679104.1
Glutaric acidGlutaric acidME390117743C004896.329133
GlycineGlycineME390120750C000371.4176
Glycolic acidGlycolic acidME390125757C001602.71575
Guanidoacetic acidGuanidoacetic acidME390128763C005811.656116.1
Indoleacetic acidIndoleacetic acidME390137802C009546.725176.1
Malonic acidMalonic acidME390173867C003835.942103
Oxalic acidOxalic acidME390200971C002096.44589
4-Hydroxyphenylpyruvic acid4-Hydroxyphenylpyruvic acidME390058979C011798.689181
Palmitic acidPalmitic acidME390205985C0024912.98255.2
Phenylpyruvic acidPhenylpyruvic acidME390211997C0016610.03165
Phenylacetic acidPhenylacetic acidME390209999C070866.774137.1
Phthalic acidPhthalic acidME3902131017C016066.676165
Picolinic acidPicolinic acidME3902141018C101645.753124
Propionic acidPropionic acidME3902161032C001634.39873
Pyruvic acidPyruvic acidME3902201060C000228.36887
Citramalic acidCitramalic acidME3900881081C008155.96147
SarcosineSarcosineME3902231088C002131.55590
Isocitric acidIsocitric acidME3901391198C003117.274191
Homovanillic acidHomovanillic acidME3901321738C055824.685181.1
Azelaic acidAzelaic acidME3900762266C082617.773189.1
BenzamideBenzamideME3900772331C0981510.65122.1
Capric acidCapric acidME3900992969C0157111.019171.1
Indole-3-propionic acid3-Indolepropionic acidME3900543744-7.264190.1
Phenyllactic acidPhenyllactic acidME3902103848-6.703165.1
Dodecanoic acidLauric acidME3901063893C0267911.725199.2
Benzenebutanoic acid-ME3900784775-8.415165.1
Sebacic acidSebacic acidME3902245192C082778.336203.1
Stearic acidStearic acidME3902275281C0153013.599283.3
Undecylenic acid10-Hendecenoic acidME3902415634C1391010.932183.1
AlanineAlanineME3901435950C000411.70190
SerineSerineME3901625951C000651.433106
Aspartic acidAspartic acidME3901475960C000494.659134
GlutamineGlutamineME3901505961C000641.524147.1
LysineLysineME3901565962C000470.823147.1
TyrosineTyrosineME3901656057C000823.358182.1
Adenosine monophosphateAMPME3900666083C000202.33348.1
LeucineLeucineME3901556106C001234.328130.1
MethionineMethionineME3901586137C000733.646150.1
PhenylalaninePhenylalanineME3901596140C000794.75166.1
OrnithineOrnithineME3901986262C000770.791133.1
AsparagineAsparagineME3901466267C001523.409133.1
HistidineHistidineME3901516274C001350.819156.1
ValineValineME3901666287C001833.284116.1
threonineThreonineME3901636288C001881.822120.1
TryptophanTryptophanME3901646305C000784.93205.1
ArginineArginineME3901456322C000620.849175.1
Taurocholic acidTaurocholic acidME3902336675C051227.61514.3
GluconolactoneGluconolactoneME3900947027C001981.886177
Phosphoribosyl pyrophosphatePhosphoribosyl pyrophosphateME3902127339C001197.43389
Pyroglutamic acidPyroglutamic acidME3902197405C018793.286128
TrehaloseTrehaloseME3902387427C0108310.626341.1
12-hydroxystearic acid12-Hydroxy stearic acidME3900447789-11.762299.3
Pelargonic acidPelargonic acidME3901928158C0160110.555157.1
Undecanoic acidUndecylic acidME3902408180C1771511.4185.2
Shikimic acidShikimic acidME3902268742C004932.774173.1
Caproic acidCaproic acidME3900828892C015857.764115.1
Hydroxyphenyllactic acidHydroxyphenyllactic acidME3901349378C036724.683183.1
CitrullineCitrullineME3900909750C003271.723176.1
Chenodeoxycholic acidChenodeoxycholic acidME39008410133C0252810.969391.3
Glycocholic acidGlycocholic acidME39012210140C019219.825464.3
Fructose 1,6-bisphosphateFructose 1,6-bisphosphateME39010910267C053787.677339
2-Phenylpropionate2-PhenylpropanoateME39004910296-7.583151.1
Isovaleric acidIsovaleric acidME39014010430C082626.368101.1
Suberic acidSuberic acidME39022910457C082787.272173.1
Heptadecanoic acidMargaric acidME39012910465-13.29269.3
CarnitineCarnitineME39008310917C003181.688162.1
AcetylglycineN-AcetylglycineME39006510972-2.849116
Myristic acidMyristic acidME39018311005C0642412.349227.2
alpha-Hydroxyisobutyric acid2-Hydroxyisobutyric acidME39007011671-3.91103
Ortho-Hydroxyphenylacetic acid-ME39019911970C058525.819153
Methylglutaric acidMethylglutaric acidME39017812284-6.737145.1
Tridecanoic acidTridecylic acidME39023912530C1707612.034213.2
Chenodeoxycholic acid glycine conjugateGlycochenodeoxycholic acidME39012112544C0546610.626448.3
Isocaproic acidIsocaproic acidME39013812587-7.592115.1
HomoserineHomoserineME39015312647C002631.56120.1
Pentadecanoic acidPentadecylic acidME39020813849C1653712.669241.2
MethylcysteineMethylcysteineME39017724417-3.169136
RhamnoseRhamnoseME39022125310C005074.259163.1
Glutamic acidGlutamic acidME39014933032C000253.284148.1
Glucaric acidGlucaric acidME39011533037C008185.004211
GlucoseGlucoseME39009564689C002213.37179.1
N-MethylnicotinamideN-MethylnicotinamideME39019064950-6.774135.1
3-Aminoisobutanoic acid3-Aminoisobutanoic acidME39014464956C051452.25104.1
N-Acetyaspartic acidN-Acetylaspartic acidME39018665065C010425.623176
HomocitrullineHomocitrullineME39015265072C024272.272190.1
N-AcetylserineN-AcetylserineME39018965249-2.659146.1
CystineCystineME39014867678C004912.391241
Hydroxypropionic acidHydroxypropionic acidME39013568152C010132.93391
3-Hydroxyisovaleric acid3-Hydroxyisovaleric acidME39005369362-4.293117.1
SulfolithocholylglycineSulfoglycolithocholic acidME39011472222C1130110.62512.3
3-Hydroxybutyric acid3-Hydroxybutyric acidME39005292135C010893.575103
Aminoadipic acidAminoadipic acidME39007492136C009564.973162.1
Phenylacetylglutaminealpha-N-PhenylacetylglutamineME39007392258C041488.802265.1
2-Hydroxy-2-methylbutyric acid2-Hydroxy-2-methyl-butyric acidME39004595433-4.07117.1
2-Hydroxy-3-methylbutyric acid2-Hydroxy-3-methylbutyric acidME39004699823-5.338119.1
2-Hydroxycaproic acid2-Hydroxyhexanoic acidME39004899824-6.546133.1
3-(3-Hydroxyphenyl)-3-hydroxypropanoic acid3-(3-Hydroxyphenyl)-3-hydroxypropanoic acidME390051102959-4.65181.1
SelenomethionineSelenomethionineME390225105024C053356.6196
Lactic acidLactic acidME390154107689C001863.36189
Taurohyodeoxycholic acidTaurohyodeoxycholic acidME390234119046-7.38498.7
Galactonic acidGalactonic acidME390111128869C008801.749195.1
XyloseXyloseME390097135191C001813.902149.1
ProlineProlineME390161145742C001482.387116.1
Methionine sulfoxideMethionine sulfoxideME390176158980C029891.71164
DodecanoylcarnitineCAR 12:0ME390168168381-10.655344.3
N-AcetylglutamineN-AcetylglutamineME390187182230-2.792187.1
PropionylcarnitineCAR 3:0ME390217188824C030173.679218.1
Cholic acidCholic acidME390085221493C0069510.291407.3
Deoxycholic acidDeoxycholic acidME390101222528C0448311.143391.3
Malic acidMalic acidME390157222656C001495.693135
Taurochenodeoxycholic acidTaurochenodeoxycholic acidME390232387316C054658.8498.3
Glyceric acidGlyceric acidME390119439194C002582.359105
Pipecolic acidPipecolic acidME390160439227C004082.74128.1
5-Hydroxy-tryptophan5-Hydroxy-tryptophanME390061439280C006433.571221.1
D-2-Hydroxyglutaric acidD-2-Hydroxyglutaric acidME390092439391C026305.959149
NorvalineNorvalineME390193439575C017993.58118.1
Mandelic acidMandelic acidME390175439616C019845.833151
FructoseFructoseME390093439709C023363.829179.1
2-Hydroxybutyric acid2-Hydroxybutyric acidME390047440864C059844.325103
trans-Aconitic acidtrans-Aconitic acidME390237444212C023416.235175
Maleic acidMaleic acidME390172444266C013846.513115
Tartaric acidTartaric acidME390231444305C008985.188149
Arachidonic acidArachidonic acidME390075444899C0021912.511303.2
Fumaric acidFumaric acidME390110444972C001226.666117
N-Acetylneuraminic acidN-Acetylneuraminic acidME390188445063C002702.237308.1
Docosahexaenoic acid DHADHAME390103445580C0642912.381327.2
Palmitoleic acidPalmitoleic acidME390206445638C0836212.451253.2
Oleic acidOleic acidME390196445639C0071213.054281.3
Eicosapentaenoic acid EPAEPAME390107446284C0642812.2301.2
cis-Aconitic acidcis-Aconitic acidME390087643757C004176.14173
Succinic acidSuccinic acidME3902301738118C000425.994117
Erythronic acidErythronic acidME3901082781043-2.05135
GlycylprolineGly-ProME3901273013625-2.702173.1
HexanoylcarnitineCAR 6:0ME3901303246938-6.301260.2
Linoleic acidLinoleic acidME3901705280450C0159512.589279.2
Glutaconic acidGlutaconic acidME3901165280498C022143.776129
Dihomo-gamma-linolenic acidDihomo-gamma-linolenic acidME3900625280581C0324212.729305.3
Gamma-Linolenic acidgamma-Linolenic acidME3901135280933C0642612.284277.2
Alpha-Linolenic acidalpha-Linolenic acidME3900725280934C0642712.197277.2
Myristoleic acidMyristoleic acidME3901845281119C0832211.867225.2
Linoelaidic acidLinoelaidic acidME3901695282457-12.729279.2
Palmitelaidic acidPalmitelaidic acidME3902045282745-12.543253.2
Ricinoleic acidRicinoleic acidME3902225282942C0836511.49297.3
5Z-Dodecenoic acid5-Dodecenoic acidME3900605312378-11.302197.2
9E-tetradecenoic acid-ME3901825312402-11.867225.2
10Z-Heptadecenoic acid10Z-Heptadecenoic acidME3900435312435-12.737267.2
10Z-Nonadecenoic acidNonadeca-10Z-enoic acidME3901915312513C0017413.323295.3
Cinnamic acidtrans-Cinnamic acidME3900865372954C104387.7149.1
Threonic acidThreonic acidME3902365460407C016202.049137
Adrenic acidAdrenic acidME3900695497181C1652712.921331.3
Docosapentaenoic acid (22n-3)DPAME3901055497182C1651312.6329.3
IsovalerylcarnitineCAR 4:0;3MeME3901416426851-5.325246.2
2-MethylbutyroylcarnitineCAR 4:0;2MeME3900506426901-5.165246.2
Docosapentaenoic acid (22n-6)Docosapentaenoic acid (22n-6)ME3901046441454-12.748329.3
Linoleyl carnitineCAR 18:2ME3901716450015-11.44424.3
Methylsuccinic acidMethylsuccinic acidME3901816950476-6.342131
3-Methyladipic acid3-Methyladipic acidME3900566999745-7.002159.1
AcetylcarnitineCAR 2:0ME3901677045767C025712.828204.1
Hyodeoxycholic acidHyodeoxycholic acidME3901369963687-10.2391.3
DecanoylcarnitineCAR 10:0ME39010010245190-9.53316.2
OctanoylcarnitineCAR 8:0ME39019511953814C028388.01288.2
PalmitoylcarnitineCAR 16:0ME39020711953816C0299011.66400.3
Glycoursodeoxycholic acidGlycoursodeoxycholic acidME39012612310288-9.453448.3
XyluloseXyluloseME39009812358757C003104.186149.1
Tauroursodeoxycholic acidTauroursodeoxycholic acidME39023512443252-7.28498.3
Deoxycholic acid glycine conjugateGlycodeoxycholic acidME39012322833539C0546410.854448.3
OleylcarnitineCAR 18:1ME39019746907933-11.76426.4
StearylcarnitineCAR 18:0ME39022852922056-11.71428.4
TetradecanoylcarnitineCAR 14:0ME39018553477791-11.22372.3
GlutarylcarnitineCAR DC5:0ME39011853481699-5.229276.1
3-Hydroxylisovalerylcarnitine-ME39005753915061-3.724262.2
Glycohyocholic acidGlycohyocholic acidME39012471361462-9.149464.6
MalonylcarnitineCAR DC3:0ME39017491825606-4.978248.1
AdipoylcarnitineCAR DC5:0ME39006891826562-5.395290.2
D-Maltose and Alpha-Lactose-ME390096-C00208/C002433.286341.1
MethylmalonylcarnitineCAR DC3:0;2MeME390180--5.36262.1


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