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Analysis: HILIC POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
CortisolCortisolME307205--1.11363.2164
MethylpicolinateMethyl picolinateME307206--1.12138.0556
N-AcetylphenylalanineN-AcetylphenylalanineME307207--1.19208.102
CaffeineCaffeineME307208--1.23195.0881
Indole-3-AcetateIndoleacetic acidME307209--1.28176.0725
4-Aminobenzoate/Anthranilate-ME307210--1.33138.0557
GlycochenodeoxycholateGlycochenodeoxycholic acidME307211--1.36432.306
HippurateHippuric acidME307212--1.36180.0663
N-AcetylcysteineN-AcetylcysteineME307213--1.36164.038
Theobromine /Theophylline/ Paraxanthine-ME307214--1.5181.0727
N-AcetyltryptophanN-Acetyl-tryptophanME307215--1.58247.1083
3-Hydroxyanthranilic acid3-Hydroxyanthranilic acidME307216--1.63154.0504
4-Acetamidobutanoate4-Acetamidobutanoic acidME307217--1.68146.0817
DihydrouracilDihydrouracilME307218--1.74115.0511
Nicotinic acidNicotinic acidME307219--1.75124.0399
PantothenatePantothenic acidME307220--1.99220.1186
2-Hydroxypyridine2-HydroxypyridineME307221--2.0796.0448
N-AcetylglycineN-AcetylglycineME307222--2.1118.0504
Phenylacetylglutaminealpha-N-PhenylacetylglutamineME307223--2.28265.1195
Pyroglutamate/Oxoproline-ME307224--2.4130.0507
UracilUracilME307225--2.4113.0349
6-Hydroxynicotinate6-Hydroxynicotinic acidME307226--2.74140.0361
Kynurenic acidKynurenic acidME307227--2.83190.0504
N6-(Delta2-Isopentenyl)-AdenineN6-IsopentenyladenineME307228--3.46204.1238
N-AcetylglutamateN-Acetylglutamic acidME307229--3.66190.0714
N-AcetylaspartateN-Acetylaspartic acidME307230--3.98176.0558
S-CarboxymethylcysteineS-Carboxymethyl-cysteineME307231--3.99162.0225
4-Pyridoxic acid4-Pyridoxic acidME307232--4.07184.0623
UreidopropionateUreidopropionic acidME307233--4.11133.0613
XanthurenateXanthurenic acidME307234--4.13206.0454
RiboflavinRiboflavinME307235--4.42377.1464
N-AcetylasparagineN-AcetylasparagineME307236--4.43175.0717
XanthineXanthineME307237--4.51153.0414
D-GlucuronolactoneGlucuronolactoneME307238--4.67159.0283
HypoxanthineHypoxanthineME307239--4.68137.0465
SepiapterinSepiapterinME307240--4.68238.0944
1-Methyluric Acid1-Methyluric acidME307241--4.79183.0518
Cotinine N-oxideCotinine N-oxideME307242--4.92193.0976
3-Amino-4-Hydroxybenzoate3-Amino-4-hydroxybenzoic acidME307243--5.09154.0509
InosineInosineME307244--5.28269.0891
MethylthioadenosineMethylthioadenosineME307245--5.36298.0973
XanthosineXanthosineME307246--5.38285.0838
Didecanoyl-GlycerophosphocholineLPC 12:0ME307247--5.43566.3797
O-AcetylcarnitineCAR 2:0ME307248--5.45204.1234
3-Nitro-L-TyrosineNitrotyrosineME307249--5.58209.0585
Uric acidUric acidME307250--5.88169.0363
L-PhenylalaninePhenylalanineME307251--5.95166.0877
AllantoinAllantoinME307252--6.04159.0518
S-Hexyl-GlutathioneS-Hexyl-glutathioneME307253--6.04374.1737
KynurenineKynurenineME307254--6.13209.093
BiopterinBiopterinME307255--6.15238.0943
L-LeucineLeucineME307256--6.18132.1025
L-IsoleucineIsoleucineME307257--6.19132.1025
TryptophanTryptophanME307258--6.33205.0979
N-AcetylneuraminateN-Acetylneuraminic acidME307259--6.4310.1136
NorleucineNorleucineME307260--6.48132.102
D/L N-AcetylmannosamineN-Acetyl-mannosamineME307261--6.5222.0982
GuanosineGuanosineME307262--6.5284.1006
2-Deoxy-D-Glucose2-Deoxy-glucoseME307263--6.51165.0744
Cyclic GMP3',5' cyclic GMPME307264--6.66346.0556
GluconateGluconic acidME307265--6.7197.0669
L-TyrosineTyrosineME307266--6.84164.0715
GalactitolGalactitolME307267--6.85183.086
7-Methylguanine7-MethylguanineME307268--6.87166.073
GlucoseGlucoseME307269--6.87203.0529
L-Valine/Methyl 4-AminobutyrateValineME307270--6.91118.087
BetaineBetaineME307271--7.02118.0868
L-ProlineProlineME307272--7.18116.0714
3-Hydroxybenzaldehyde3-HydroxybenzaldehydeME307273--7.19123.0453
4-Hydroxy-4-(3-pyridyl)butanoic acid-ME307274--7.19182.082
GalacturonateGalacturonic acidME307275--7.21195.0488
PipecolatePipecolic acidME307276--7.23130.0868
Adenosine 2',3'-Cyclic Phosphate2',3' cyclic AMPME307277--7.24330.0604
TrigonellineTrigonellineME307278--7.24138.0553
NorvalineNorvalineME307279--7.26118.0868
Beta-alanine methyl ester-ME307280--7.27104.0714
GuanineGuanineME307281--7.28152.0572
Cyclic AMP3',5' cyclic AMPME307282--7.3330.0604
SucroseSucroseME307283--7.32365.1063
EctoineEctoineME307284--7.43143.0826
N-MethylglutamateN-Methyl-glutamic acidME307285--7.46162.0776
Aminocaproate/Adenine-ME307286--7.49132.1021
TrehaloseTrehaloseME307287--7.52365.1065
Gamma-aminobutyrategamma-Aminobutyric acidME307288--7.65104.0714
Methyl VanillateMethyl vanillateME307289--7.65183.0659
DimethylglycineDimethylglycineME307290--7.66104.0714
LactoseLactoseME307291--7.9365.106
4-Guanidinobutanoate4-Guanidinobutanoic acidME307292--7.99146.0928
2-AminoisobutyrateAminoisobutyric acidME307293--8.02104.0712
trans-4-hrdroxy-L-prolinetrans-4-HydroxyprolineME307294--8.08132.067
AspartateAspartic acidME307295--8.15134.0452
AminoadipateAminoadipic acidME307296--8.32162.0764
cis-4-hydroxy-D-prolinecis-4-Hydroxy-D-prolineME307297--8.39132.0669
L-Glutamic AcidGlutamic acidME307298--8.4148.0605
1-Aminocyclopropanecarboxylate1-Aminocyclopropanecarboxylic acidME307299--8.41102.0555
N-Methyl-D-aspartic acidN-Methyl-D-aspartic acidME307300--8.41148.062
Allothreonine/L-Threonine-ME307301--8.42120.066
OctopamineOctopamineME307302--8.5154.0852
CreatinineCreatinineME307303--8.51114.0667
AlanineAlanineME307304--8.5190.0556
HomoserineHomoserineME307305--8.62120.066
Ethanolamine phosphatePhosphoethanolamineME307306--8.74142.0268
L-SerineSerineME307307--8.81106.0505
CitrullineCitrullineME307308--8.82176.1035
1-Methyladenosine1-MethyladenosineME307309--8.88282.1192
AsparagineAsparagineME307310--9.15133.0617
NicotineNicotineME307311--9.34163.1237
PhosphorylcholineCholine phosphateME307312--9.75184.0733
L-ArginineArginineME307313--12.17175.1194
L-LysineLysineME307314--12.27147.1132
CarnosineCarnosineME307315--13.78227.1159
CarnitineCarnitineME307316--7.32162.1133


Analysis: Reversed phase NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
OxoadipateOxoadipic acidME307317--0.42159.0294
MaleateMaleic acidME307318--0.42142.9988
Oxoglutarate2-Oxoglutaric acidME307319--0.45191.0196
3-Methoxy-4-HydroxymandelateVanillylmandelic acidME307320--0.63197.0465
4-Quinolinecarboxylate4-Quinolinecarboxylic acidME307321--0.63218.0483
2-Hydroxybutyrate2-Hydroxybutyric acidME307322--0.63103.0395
2-Methylmaleate/Itaconate-ME307323--0.63129.0188
HomogentisateHomogentisic acidME307324--0.64167.035
EthylmalonateEthylmalonic acidME307325--0.79131.0341
2-Hydroxy-4-(Methylthio)Butanoate2-Hydroxy-4-(methylthio)butanoic acidME307326--0.79149.0252
3-Methylglutarate/Adipate-ME307327--0.82145.05
3-hydroxyanthranilic acid3-Hydroxyanthranilic acidME307328--0.81152.0362
HydroxyphenyllactateHydroxyphenyllactic acidME307329--0.93181.0499
PhenylacetatePhenyl acetateME307330--0.93181.0499
Indoxyl SulfateIndoxyl sulfateME307331--0.9212.0018
3-Methyl-2-Oxindole3-MethyloxindoleME307332--0.95146.0601
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME307333--0.95190.0502
XanthurenateXanthurenic acidME307334--0.95204.0295
2-Methylglutarate2-Methylglutaric acidME307335--0.96145.0498
KynurenateKynurenic acidME307336--1.04188.0347
HippurateHippuric acidME307337--1.21178.0504
SorbateSorbic acidME307338--1.21157.0499
P-Hydroxyphenylacetate/2-Hydroxyphenylacetate-ME307339--1.29151.0392
GuaiacolGuaiacolME307340--1.23151.0394
4-Hydroxybenzoate4-Hydroxybenzoic acidME307341--1.25137.0236
3-Methyl-2-Oxovalerate3-Methyl-2-oxovaleric acidME307342--1.28129.0549
HomovanillateHomovanillic acidME307343--1.47181.0499
6-CarboxyhexanoatePimelic acidME307344--1.51159.0656
3-Hydroxybenzoate3-Hydroxybenzoic acidME307345--1.76137.0234
RiboflavinRiboflavinME307346--1.78375.1292
4-Coumaratecis-p-Coumaric acidME307347--2.69163.039
N-Acety-L-LeucineN-AcetylleucineME307348--2.7172.0972
N-AcetylphenylalanineN-AcetylphenylalanineME307349--2.97206.0812
Indole-3-EthanolTryptophanolME307350--2.97206.0812
Anthranilate/4-Aminobenzoate-ME307351--3.06164.0346
Ferulatetrans-Ferulic acidME307352--3.13193.0492
SuberateSuberic acidME307353--3.29173.0813
3-(2-Hydroxyphenyl)Propanoate3-(2-Hydroxyphenyl)propanoic acidME307354--3.44165.0548
m-Coumaric acidtrans-m-Coumaric acidME307355--3.52163.039
Indole-3-Carboxylic acidIndole-3-carboxylic acidME307356--3.57160.0395
Indole-3-AcetateIndoleacetic acidME307357--3.6174.0555
2OH-MBP (Mono(2-hydroxy-isobutyl)phthalate)-ME307358--3.65237.0767
Bisphenol S4,4'-SulfonyldiphenolME307359--3.69295.0275
RosmarinateRosmarinic acidME307360--3.85387.0727
SalicylateSalicylic acidME307361--3.87137.0235
MEP (Mono-ethyl phthalate)Monoethyl phthalateME307362--3.98193.0488
AzelateAzelaic acidME307363--4.12187.097
CaprylateCaprylic acidME307364--4.31189.1122
Cis-Resveratrolcis-ResveratrolME307365--4.44227.0726
EstriolEstriolME307366--4.47269.1484
Ethyl ParabenEthylparabenME307367--4.56165.0542
Sebacic acidSebacic acidME307368--4.66201.1125
10-Hydroxydecanoate10-Hydroxydecanoic acidME307369--4.77215.127
Dehydroepiandrosterone SulfateDehydroepiandrosterone sulfateME307370--4.82367.16
MECPP (Mono-(2-ethyl-5-carboxypentyl) phthalate)Mono-(2-ethyl-5-carboxypentyl) phthalateME307371--5.01307.1186
MiBP (Mono-isobutyl phthalate)/MBP (Mono-n-butyl p...Monoisobutyl phthalateME307372--5.22221.0806
Pregnenolone SulfatePregnenolone sulfateME307373--5.41395.1951
Dodecanedioic acidDodecanedioic acidME307374--5.53229.1437
OH-MiNP (7-OH-(Mono-methyl-octyl) phthalate)-ME307375--5.54307.1536
S-Budesonide-ME307376--5.55475.231
GlycocholateGlycocholic acidME307377--5.61464.3001
Omega-Hydroxydodecanoate12-Hydroxy lauric acidME307378--5.63197.1534
2-Undecanone2-UndecanoneME307379--5.63215.1641
cx-MiDP (MCNP) (Mono(2,7-dimethyl-7-carboxyheptyl)...-ME307380--5.65335.1488
Butyl ParabenButylparabenME307381--5.68193.0862
Taurodeoxycholic acidTaurodeoxycholic acidME307382--5.78498.2874
Hyocholic AcidHyocholic acidME307383--5.95453.2827
Ursodeoxycholic acidUrsodeoxycholic acidME307384--6.09437.2887
CholateCholic acidME307385--6.1407.2788
Hyodeoxycholic acidHyodeoxycholic acidME307386--6.19437.289
SalsolinolSalsolinolME307387--6.36224.092
3-Methoxytyramine3-MethoxytyramineME307388--6.54194.0815
Glycolithocholic acidGlycolithocholic acidME307389--6.96432.3099
MEHP (Mono-2-ethylhexyl phthalate)Monoethylhexyl phthalic acidME307390--7.15277.1436
MiNP (Mono-isononyl phthalate)Monoisononyl phthalateME307391--7.46291.1601
LysoPC(16:0)LPC 16:0ME307392--8.03540.3266
LaurateLauric acidME307393--8.22199.1694
LysoPC(18:0)LPC 18:0ME307394--8.75568.3583
MyristateMyristic acidME307395--9.07227.2007
OleamideOleamideME307396--9.17308.2552
EicosapentaenoateEicosapentaenoic acidME307397--9.22301.2153
Palmitoleic acidPalmitoleic acidME307398--9.39253.2163
LinoleateLinoleic acidME307399--9.58279.2318
PalmitatePalmitic acidME307400--9.85255.232
Cholesterol SulfateCholesterol sulfateME307401--9.98465.3027
Petroselinate/Elaidate/Oleate-ME307402--10.03281.2476
HeptadecanoateMargaric acidME307403--10.2269.2473
HexadecanolCetyl alcoholME307404--10.2269.2473
Stearic acidStearic acidME307405--10.54283.2633
ArachidateArachidic acidME307406--11.15311.2943
Erucatecis-Erucic acidME307407--11.23337.3096


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