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


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