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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
Glutaric acidGlutaric acidME168519--10.2836441147
2,4-Dihydroxybutanoic Acid2,4-Dihydroxybutanoic acidME168467--10.33264845103
Erythose-ME168506--10.8631657205
3-Amino-2-piperidone3-Amino-2-piperidoneME168475--10.94104855128
Aminomalonic AcidAminomalonic acidME168488--11.09081263218
Malic acidMalic acidME168544--11.31500289233
2-ethoxycarbonyl-5-oxo pyrrolidine-ME168469--11.5144454584
ThreitolThreitolME168568--11.530574475
Aspartic acidAspartic acidME168492--11.72195954232
5-OxoprolinePyroglutamic acidME168481--11.7680185156
AllantoinAllantoinME168486--11.88693706314
Threonic acidThreonic acidME168569--11.96910462292
CreatinineCreatinineME168502--12.15773757115
2-Oxypentanedioic acid-ME168473--12.39853983129
Pyroglutamic acidPyroglutamic acidME168564--12.7428283156
N-Acetyl-L-aspartic acidN-Acetylaspartic acidME168550--12.75048629274
CitrullineCitrullineME168501--12.90849075142
Glutamic acidGlutamic acidME168517--12.96988324246
PhenylalaninePhenylalanineME168560--13.08001503218
Erythro-Pentonic acid-ME168507--13.4096657995
LaurateLauric acidME168541--13.43824595117
RiboseRiboseME168566--13.45882948103
HomocysteineHomocysteineME168534--13.53056105128
4-Aminobutanoic acidgamma-Aminobutyric acidME168478--13.58086765326
AsparagineAsparagineME168491--13.59815688116
AdonitolRibitolME168485--14.20550488217
RibitolRibitolME168565--14.2574645147
Glycerol phosphatesn-Glycero-3-phosphateME168522--14.78618671299
GlutamineGlutamineME168518--14.99418219156
trans-4-hydroxy-L-proline 1trans-4-HydroxyprolineME168571--15.00803939274
1,4-Benzenedicarboxylic acidTerephthalic acidME168462--15.25455783295
4-Cholo-phenylalanine-ME168479--15.36132659218
6-Hydroxy-PurineHypoxanthineME168483--15.45579884265
OrnithineOrnithineME168557--15.5772434142
ArabitolArabitolME168489--15.91130307217
1,5-Anhydro-d-sorbitol1,5-AnhydrosorbitolME168463--16.04747225217
FructoseFructoseME168510--16.28090867103
1,2-Benzenedicarboxylic acidPhthalic acidME168461--16.29449853149
GlucoseGlucoseME168516--16.59338913204
Galactose, AOM-ME168512--16.6443030679
MannoseMannoseME168547--16.68430068205
6-O-Acetylgalactofuranoside-ME168484--16.70023028188
Dodecanenitrile-ME168504--16.88263818110
HistidineHistidineME168533--17.01407907254
LysineLysineME168543--17.0605156
Hexadecanoic acid, methyl ester-ME168531--17.1976457387
TyrosineTyrosineME168573--17.29705438218
CellobioseCellobioseME168495--17.51356994217
GlucopyranoseGlucoseME168515--17.80025491204
Gluconic acidGluconic acidME168513--18.0840936333
XanthineXanthineME168578--18.39631087353
Palmitoleic acidPalmitoleic acidME168559--18.49458462117
6-deoxymannose-ME168482--18.50314682204
(E)-Elaidic acid,C18:1,n9Elaidic acidME168460--18.57066488117
Hexadecanoic acid C16:0Palmitic acidME168530--18.87449711117
Myo-inositolMyo-inositolME168549--19.37687572217
Uric acidUric acidME168575--19.55615602441
Hexadecanenitrile-ME168529--19.7545717110
Heptadecanoic acid C17:0Margaric acidME168524--20.28649769117
TryptophanTryptophanME168572--20.97363757202
cis-9,12-Octadecadienoic acid C18:2,cis-9,12-ME168500--20.99618012150
Oleic acid C18:1Oleic acidME168556--21.04857267314
Octadecanoic acid C18:0-ME168554--21.2606711117
CystineCystineME168503--21.56721118218
Mannopyranoside-ME168546--21.60091395204
Pseudo UridinePseudouridineME168563--21.79509942217
Arachidonic acidArachidonic acidME168490--22.0134497180
Gluconic acid, lactoneGluconolactoneME168514--22.12268062217
cis-6,9,12-Linolenic acid C18:3,cis-6,9,12-ME168499--22.23180241225
OleamideOleamideME168555--22.25059781144
UridineUridineME168576--22.3768045873
Eicosane (CAS)-ME168505--22.6980695757
methyl 6-deoxygalactopyranoside-ME168548--22.75469123204
4,7,10,13,16,19-Docosahexaenoic acid C22:6, n3-ME168477--22.9710018391
InosineInosineME168537--23.00350325230
cis-5,8,11,14,17-Eicosapentaenoic acid,C20:5,n3-ME168498--23.0276213991
Lactobionic acidLactobionic acidME168540--23.04443333204
2,3-Dihydrxoyhexadecanoic acid-ME168466--23.0901479371
Octacosane 28:0-ME168552--23.20269357
cis/trans-1-Methylindolo[1,2-a]azetidin-2-one-ME168497--23.28751522173
Hexacosane 26:0-ME168525--23.7400770657
Maltose Monohydrate-ME168545--23.84706331204
1-Stearoyl-rac-glycerolMG 18:0ME168464--24.14470938399
Hexacosane 26:0:2-ME168526--24.3353912657
hexacosane 26:0:3-ME168527--25.02069357
hexacosane 26:0:4-ME168528--25.8311766771
octacosane 28:0:2-ME168553--26.8020032357
CholesterolCholesterolME168496--27.47361445129
Lactic acid dimer-ME168539--5.381798092190
Hexanoic acidCaproic acidME168532--5.600891105173
2-Oxo-3-propanoic acid-ME168472--5.768949863147
Alpha-alanineAlanineME168487--5.994330636116
Ile-Leu-LysIle-Leu-LysME168536--6.034918689187
GlycineGlycineME168523--6.278723699102
2-Hydroxybutyric acid2-Hydroxybutyric acidME168470--6.322746802131
Ethanedioic acidOxalic acidME168508--6.416970058147
Oxalic acidOxalic acidME168558--6.565479906235
GlyceraldehydeGlyceraldehydeME168520--6.571104603253
4-MethylphenolP-CresolME168480--6.7760722165
2-Methyl-3-hydroxypropanoic acid2-Methyl-3-hydroxypropanoic acidME168471--6.826656687117
2-Aminobutyric acid2-Aminobutyric acidME168468--7.000366012130
UreaUreaME168574--7.098914593147
3-Methyl-3-hydroxybutanoic acid-ME168476--7.55590744102
ValineValineME168577--7.63241506144
Pipecolic acidPipecolic acidME168561--7.70567896156
2-Phenylfuran-ME168474--7.971294362144
Benzoic AcidBenzoic acidME168493--8.160384379179
EthanolamineEthanolamineME168509--8.366122543174
LeucineLeucineME168542--8.433849939158
GlycerolGlycerolME168521--8.442722733205
IsoleucineIsoleucineME168538--8.736957079158
ProlineProlineME168562--8.820115549142
Butanedioic acidSuccinic acidME168494--9.047148728147
Hydroxylactic acidGlyceric acidME168535--9.225804682189
2,3-Dihydroxybutanoic acid2,3-Dihydroxybutanoic acidME168465--9.391392529117
Fumaric acidFumaric acidME168511--9.547887674245
SerineSerineME168567--9.644315838204
Nonanoic acidPelargonic acidME168551--9.707365202215
ThreonineThreonineME168570--9.980351503219


Analysis: UPLC POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
4-aminophenol4-AminophenolME168584--0.60345110.0529826
N-alpha-acetyl-ornithineN-AcetylornithineME168601--0.60345175.1082273
2-aminobutyric acid2-Aminobutyric acidME168580--0.613916667104.0774044
3,4-dehydro-proline-ME168581--0.65585114.0484346
5-aminolevulinic acid5-Amino-levulinic acidME168586--0.666333333132.0608663
4-hydroxy-prolinecis-4-HydroxyprolineME168585--0.6873144.072343
adenineAdenineME168588--0.735683333136.0603268
creatineCreatineME168590--0.735683333132.0716113
guanidineacetic acidGuanidoacetic acidME168594--0.735683333118.0564833
homocysteineHomocysteineME168597--0.735683333136.0458015
methionine sulfoxideMethionine sulfoxideME168600--0.735683333166.0568004
threonineThreonineME168606--0.74615120.0636241
farnesolFarnesolME168591--10.02588333223.2015729
acetyl-carnitineCAR 2:0ME168587--1.146833333204.1158451
tyrosineTyrosineME168608--1.19925182.0715117
xanthineXanthineME168609--1.2581153.0368484
norleucineNorleucineME168602--1.289566667132.0859446
kynurenineKynurenineME168599--1.474183333209.0853745
tryptophanTryptophanME168607--1.7217205.0907354
hippurateHippuric acidME168596--1.906316667202.0376367
o-phospho-threonineO-PhosphothreonineME168604--1.906316667200.0402411
3-indolelactic acid-ME168582--2.344816667206.0744244
hexanoylcarnitineCAR 6:0ME168595--2.344816667260.1873412
indole-3-butyric acid3-Indolebutyric acidME168598--2.787283333190.0786809
rac octanoyl carnitine chlorideCAR 8:0ME168605--2.908983333288.2240233
glycohyocholic acidGlycohyocholic acidME168593--3.062116667466.3077585
carnosineCarnosineME168589--3.1838227.1224438
glucose-6-phosphateGlucose 6-phosphateME168592--3.2362261.0292365
[7-CD3]-1,3,7-trimethyluric acid1,3,7-Trimethyluric acidME168579--4.3017211.0819318
3-methyladipic acid3-Methyladipic acidME168583--4.6289161.0837567
oleamideOleamideME168603--7.28225282.2849953


Analysis: UPLC NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
urocanic acidUrocanic acidME168727--0.6036137.0303094
4-aminobutyric acid4-Aminopentanoic acidME168625--0.614083333102.0516349
citric acidCitric acidME168652--0.614083333191.0151128
glutamic acidGlutamic acidME168664--0.614083333146.0413571
pyroglutamic acidPyroglutamic acidME168712--0.614083333128.030794
asparagineAsparagineME168645--0.62455131.0418268
citrullineCitrullineME168653--0.62455174.0840095
glutamineGlutamineME168665--0.62455145.0572015
homoserineHomoserineME168672--0.62455118.0465168
myo-inositolMyo-inositolME168691--0.62455201.0337791
4-hydroxy-prolinecis-4-HydroxyprolineME168627--0.635033333164.0340795
5-aminolevulinic acid5-Amino-levulinic acidME168629--0.635033333130.048936
lactic acidLactic acidME168682--0.63503333389.0200851
3-hydroxybutyric acid3-Hydroxybutyric acidME168619--0.645516667103.0355757
allantoinAllantoinME168640--0.645516667157.0320284
formylglycineN-FormylglycineME168662--0.645516667205.0470621
alpha-alanineAlanineME168641--0.65688.03610853
prolineProlineME168710--0.656114.0513256
maltoseMaltoseME168688--0.67695341.1048291
shikimic acidShikimic acidME168714--0.67695347.0785147
fumaric acidFumaric acidME168663--0.687416667115.0120745
glycineGlycineME168666--0.68741666796.0158802
taurineTaurineME168716--0.687416667124.0096648
valineValineME168730--0.687416667116.0671909
2,5-dihydroxybenzoic acidGentisic acidME168612--0.725283333307.0351715
2-hydroxy-3-methylbutyric acid2-Hydroxy-3-methylbutyric acidME168615--0.725283333139.0343342
5-hydroxymethylcystein-ME168630--0.725283333281.1077145
aspartic acidAspartic acidME168646--0.725283333154.0208775
histidineHistidineME168671--0.725283333154.0608929
N-alpha-acetyl-ornithineN-AcetylornithineME168696--0.725283333173.0878536
p-hydroxyphenyllactic acid-ME168708--0.725283333181.0451736
pipecolinic acidPipecolic acidME168709--0.725283333150.0510676
quinic acidQuinic acidME168713--0.725283333383.120322
3,4-dehydro-proline-ME168618--0.735766667225.1079418
6-aminocaproic acid6-Aminocaproic acidME168634--0.735766667130.0825187
arabionse-ME168643--0.735766667171.0334587
N-alpha-acetyl-lysineN(2)-AcetyllysineME168695--0.735766667187.1044587
norepinephrineNorepinephrineME168698--0.735766667190.0445192
o-acetyl-serineO-AcetylserineME168699--0.735766667293.1097637
terephthalic acidTerephthalic acidME168717--0.735766667187.0036534
uracilUracilME168725--0.735766667111.0150323
valeric acid (C5:0)Valeric acidME168729--0.735766667123.0424598
xylitolXylitolME168732--0.735766667303.138982
theanineN(5)-Ethyl-glutamineME168718--0.951833333173.0996364
creatinineCreatinineME168654--1.046166667112.0471834
isovaleric acidIsovaleric acidME168681--1.13645123.0405482
tyrosineTyrosineME168724--1.146933333202.044113
xanthosineXanthosineME168731--1.146933333283.0772596
oxypurinolOxypurinolME168701--1.157416667151.0221589
p-coumaric acidcis-p-Coumaric acidME168705--1.157416667163.0354243
isoleucineIsoleucineME168679--1.178383333130.0828595
pyridoxalPyridoxalME168711--1.19935188.0418726
(S)-2-hydroxy-isocaproic acidLeucinic acidME168610--1.19935131.06827
mandelic acidMandelic acidME168689--1.220316667151.0352714
guanosineGuanosineME168668--1.2308282.0810233
inosineInosineME168677--1.2308267.0686366
uridineUridineME168726--1.28965265.0520584
adenineAdenineME168638--1.331583333134.0427398
leucineLeucineME168684--1.331583333152.0673902
paraxanthine(1,7-dimethylxanthine)-ME168704--1.34205179.0524172
3-methylxanthine3-MethylxanthineME168623--1.352533333165.0379549
phenylalaninePhenylalanineME168707--1.383983333164.0671301
N-acetyl-methionineN-AcetylmethionineME168694--1.404933333190.045469
5-hydroxy-tryptophan5-Hydroxy-tryptophanME168631--1.442833333219.0715605
tryptophanTryptophanME168723--1.596203.0781133
2'-o-methyladenosine2'-O-MethyladenosineME168617--1.606483333302.0970492
1-methyluric acid1-Methyluric acidME168611--1.616966667203.0273255
theophyllineTheophyllineME168719--1.616966667179.0533577
acetaminophenAcetaminophenME168637--1.7218150.0516675
5-methoxy-dtryptophan-ME168632--1.822583333189.1084198
hippurateHippuric acidME168670--1.833066667200.0253724
N-acetyl-5-hydroxytryptamineN-AcetylserotoninME168693--2.038666667435.2192555
2-methyl-4-pentenoic acid2-Methyl-4-pentenoic acidME168616--2.11845135.0405721
4-hydroxybenzaldehyde4-HydroxybenzaldehydeME168626--2.139416667121.0249509
4-hydroxytolbutamide4-Hydroxy tolbutamideME168628--2.25475285.0894437
indole-3-butyric acid3-Indolebutyric acidME168676--2.334566667210.0494919
isocaproic acidIsocaproic acidME168678--2.386966667115.0720028
trans-cinnamic acidtrans-Cinnamic acidME168722--2.48775295.1098057
hydrocortisoneCortisolME168673--2.714316667383.1915538
4',5,7-trihydroxyisoflavone-ME168624--2.857016667269.0429687
3-indoleacetonitrile3-IndoleacetonitrileME168620--2.867483333177.0496769
azelaic acidAzelaic acidME168647--2.909416667187.0945009
thyroxineThyroxineME168720--2.9723775.6851342
tolbutamideTolbutamideME168721--3.125466667269.0940862
indoleIndoleME168675--3.146433333233.1131599
5-phenylvaleric acid5-Phenylvaleric acidME168633--3.2472355.1857856
murocholic acidMurideoxycholic acidME168690--3.2472391.2826363
cholic acidCholic acidME168650--3.310066667407.2772136
hyodeoxycholic acidHyodeoxycholic acidME168674--3.358416667413.2637485
23-nordeoxycholic acid23-Nordeoxycholic acidME168614--3.484166667377.2643365
3-methylindole3-MethylindoleME168622--3.522033333261.1449369
ursodeoxycholic acidUrsodeoxycholic acidME168728--3.522033333391.2816851
7-ketolithocholic acid7-Ketolithocholic acidME168635--3.56395389.2648333
2,6-di-tert-butyl-4-methylphenol2,6-Di-tert-butyl-4-methylphenolME168613--3.616333333219.1707055
chenodeoxycholic acidChenodeoxycholic acidME168649--3.891166667391.2822991
glycolithocholic acidGlycolithocholic acidME168667--3.933083333432.3157309
apocholic acidApocholic acidME168642--3.964516667389.2666324
deoxycholic acidDeoxycholic acidME168655--3.975783.5687408
capric acid (C10:0)Capric acidME168648--4.11765171.1344238
isolithocholic acidIsolithocholic acidME168680--4.528683333375.2864878
lithocholic acidLithocholic acidME168687--5.0405375.2860867
7Z,10Z,13Z-hexadecatrienoic acid (7Z,10Z,13Z-C16:3...-ME168636--5.13075249.182728
lauric acid (C12:0)Lauric acidME168683--5.18315199.1658496
3-ketocholanic acidDehydrolithocholic acidME168621--5.235533333395.2537227
eicosapentaenoic acid (cis-5,8,11,14,17-C20:5)Eicosapentaenoic acidME168659--6.217233333301.2134026
linolenic acidOctadecatrienoic acidME168686--6.412283333277.2133794
N-oleoylethanolamineOleoyl-EAME168697--6.729033333324.2871322
myristic acid (C14:0)Myristic acidME168692--6.781433333227.1972775
docosahexaenoic acid (DHA,cis-4,7,10,13,16,19-C22:...DHAME168656--6.892633333327.2293394
palmitelaidic acid (trans-9-C16:1)Palmitelaidic acidME168702--7.066733333253.2131889
arachidonic acid (cis-5,8,11,14-C20:4,n-6)Arachidonic acidME168644--7.23035303.2293642
oleamideOleamideME168700--7.282733333280.2605589
linoleic acid (cis-9,12-C18:2)Linoleic acidME168685--7.51565279.2292786
pentadecanoic acid (C15:0)Pentadecylic acidME168706--7.7107241.2130048
docosapentaenoic acid (cis-4,7,10,13,16-C22:5, 22n...DPAME168657--7.9686329.2448783
cis-8,11,14-eicosatrienoic acid (cis-8,11,14-C20:3...-ME168651--8.048383333305.24474
adrenic acid (cis-7,10,13,16-C22:4)Adrenic acidME168639--8.591583333331.2610544
palmitic acid (C16:0)Palmitic acidME168703--8.6754255.229025
elaidic acid (trans-9-C18:1)Elaidic acidME168661--8.918783333281.2449913
eicosadienoic acid (cis-11,14-C20:2, n-6)11Z,14Z-Eicosadienoic acidME168658--9.16625307.2605353
heptadecanoic acid (C17:0)Margaric acidME168669--9.267269.2444611
stearic acid (C18:0)Stearic acidME168715--9.894033333567.5336248
eicosenoic acid (cis-11-C20:1,n-9)cis-Gondoic acidME168660--9.925466667309.2761442


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