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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
His-ProHis-ProME583976--10.05253.1293
3-Methylhistidine3-MethylhistidineME583706--10.06170.0924
Arg-ProArg-ProME583903--10.26272.1714
Lys-ProLys-ProME584015--10.36244.1653
S-AdenosylmethionineS-AdenosylmethionineME584064--10.39399.144
N(6),N(6)-Dimethyl-lysineN(6),N(6)-Dimethyl-lysineME583794--10.46175.1442
N1,N12-DiacetylspermineN1,N12-DiacetylspermineME583761--10.49287.2437
Choline phosphateCholine phosphateME583816--10.68184.0735
AnserineAnserineME583728--10.69241.1294
sn-Glycero-3-phosphocholinesn-Glycero-3-phosphocholineME583727--10.69258.1099
N-6-TrimethyllysineN-6-TrimethyllysineME583795--11.44189.1598
RetinolRetinolME584063--1.6269.2262
DG 36:2DG 36:2ME583954--1.62638.5704
DG 36:4DG 36:4ME583956--1.63634.5391
DG 38:5DG 38:5ME583957--1.63660.5555
glycidyl linoleateGlycidyl linoleateME583968--1.63337.2732
DG 34:1DG 34:1ME583873--1.64617.5126
DG 34:2DG 34:2ME583874--1.65615.4968
DG 36:3DG 36:3ME583955--1.65636.5546
CryptoxanthinCryptoxanthinME583949--1.68552.4325
2-Aminobenzoic acid2-Aminobenzoic acidME583880--1.71138.055
BilirubinBilirubinME583736--1.72585.2699
D-alpha-tocopherylquinonealpha-TocoquinoneME583952--1.75447.3824
DihydrocholesterolDihydrocholesterolME583712--1.75371.3663
TrimethylbenzeneTrimethylbenzeneME584089--1.75121.1012
CholestenoneCholestenoneME583947--1.77385.3461
alpha-Tocopherolalpha-TocopherolME583899--1.78431.3515
myristoleateMyristoleic acidME583790--1.78227.2005
GlyciteinGlyciteinME583969--1.79285.0755
GenisteinGenisteinME583963--1.8271.0599
Cer 18:1;O2/4:0Cer 18:1;O2/4:0ME583945--1.82370.331
ProtoporphyrinProtoporphyrinME584060--1.82563.2646
Cer 18:1;O2/24:1Cer 18:1;O2/24:1ME583872--1.83648.6277
Cer 18:1;O2/22:0Cer 18:1;O2/22:0ME583942--1.84622.612
Cer 18:1;O2/24:0Cer 18:1;O2/24:0ME583944--1.84650.6428
Cer 18:1;O2/22:2Cer 18:1;O2/22:2ME583943--1.85618.5809
DaidzeinDaidzeinME583951--1.85255.0651
Cer 18:1;O2/20:0Cer 18:1;O2/20:0ME583939--1.86594.5814
Cer 18:1;O2/20:2Cer 18:1;O2/20:2ME583941--1.86590.5505
Cer 18:1;O2/18:1Cer 18:1;O2/18:1ME583935--1.87564.5345
Cer 18:1;O2/18:2Cer 18:1;O2/18:2ME583936--1.87562.5188
Cer 18:1;O2/19:0Cer 18:1;O2/19:0ME583937--1.87580.5656
Cer 18:1;O2/20:1Cer 18:1;O2/20:1ME583940--1.87592.5659
Cer 18:1;O2/17:0Cer 18:1;O2/17:0ME583932--1.88552.5352
Cer 18:1;O2/18:0Cer 18:1;O2/18:0ME583934--1.88566.5502
Cer 18:1;O2/16:0Cer 18:1;O2/16:0ME583871--1.89538.5196
Cer 18:1;O2/16:1Cer 18:1;O2/16:1ME583930--1.89536.5039
Cer 18:1;O2/15:0Cer 18:1;O2/15:0ME583929--1.9524.504
Cer 18:1;O2/14:0Cer 18:1;O2/14:0ME583927--1.91510.4881
Cer 18:1;O2/16:2Cer 18:1;O2/16:2ME583931--1.91534.4885
13-cis-Retinoic acid13-cis-Retinoic acidME583877--1.95301.2158
Cer 18:1;O2/14:1Cer 18:1;O2/14:1ME583928--1.96508.4726
StearamideStearamideME584074--1.98284.2945
PiperinePiperineME583818--2286.1434
5-Hydroxyindoleacetic acid5-Hydroxyindoleacetic acidME583886--2.04192.0656
Cer 18:1;O2/17:1Cer 18:1;O2/17:1ME583933--2.04550.5197
D-UrobilinogenD-UrobilinogenME583962--2.04593.333
BiliverdinBiliverdinME583737--2.05583.2547
AcetaminophenAcetaminophenME583719--2.06152.0706
(E,E)-Trichostachine_a(E,E)-TrichostachineME583875--2.06272.1279
Linoleoyl-EALinoleoyl-EAME583784--2.06324.2893
Oleoyl-EAOleoyl-EAME584035--2.06326.3049
Palmitoyl-EAPalmitoyl-EAME584036--2.06300.2895
Indolin-2-oneIndolin-2-oneME583989--2.07134.0601
N-LauroylglycineN-LauroylglycineME583805--2.44258.2062
(E,E)-Trichostachine_b(E,E)-TrichostachineME583876--2.47272.1278
N-Oleoyl glycineN-Oleoyl glycineME583811--2.48340.2842
Cer 18:1;O2/2:0Cer 18:1;O2/2:0ME583938--2.51342.3001
isoquinoline-1,5-diolIsoquinoline-1,5-diolME583990--2.62162.055
CinnamoylglycineCinnamoylglycineME583948--2.67206.0813
CeruleninCeruleninME583946--2.78224.1281
N-AcetylleucineN-AcetylleucineME583798--2.83174.1126
5-(2-Hydroxyethyl)-4-methylthiazole5-(2-Hydroxyethyl)-4-methylthiazoleME583885--2.84144.0478
CaffeineCaffeineME583740--2.97195.0879
N-acetyl-5-Aminosalicylic acid-ME584024--3.04196.0605
RibothymidineRibothymidineME583824--3.1259.0923
Pantothenic acidPantothenic acidME583813--3.16220.1178
TheobromineTheobromineME584076--3.38181.072
3-Methylxanthine3-MethylxanthineME583707--3.43167.0564
N-AcetylvalineN-AcetylvalineME584032--3.45160.0968
4-Acetamidobutanoic acid4-Acetamidobutanoic acidME583708--3.56146.0812
5-Hydroxymethyl-4-methyluracil5-Hydroxymethyl-4-methyluracilME583887--3.62157.0608
Nicotinic acidNicotinic acidME583803--3.83124.0394
XanthineXanthineME583843--3.88153.0407
BiotinBiotinME583738--4.13245.0952
Mesalamine-ME584019--4.23154.0498
4-Pyridoxic acid4-Pyridoxic acidME583710--4.27184.0605
Ureidopropionic acidUreidopropionic acidME583801--4.32133.0608
Glycodeoxycholic acidGlycodeoxycholic acidME583769--4.38450.3211
Uric acidUric acidME583839--4.47169.0356
XanthosineXanthosineME584113--4.54285.0826
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME583792--4.56153.0659
N-Acetylaspartic acidN-Acetylaspartic acidME584025--4.58176.0554
N-Acetylglutamic acidN-Acetylglutamic acidME584027--4.66190.071
alpha-N-Phenylacetylglutaminealpha-N-PhenylacetylglutamineME583814--4.81265.118
Urocanic acidUrocanic acidME583841--4.82139.0502
N6-MethyladenosineN6-MethyladenosineME584023--4.91282.1192
hemin-ME583973--4.94616.1753
DidanosineDidanosineME583958--5.04237.0981
PterinPterinME583821--5.04164.0566
HypoxanthineHypoxanthineME583776--5.11137.0458
InosineInosineME583779--5.16269.0878
3-(N-Acetyl-L-cystein-S-yl) acetaminophen3-(N-Acetyl-L-cystein-S-yl) acetaminophenME583881--5.22313.0848
AdenosineAdenosineME583722--5.29268.1039
1-Methylguanine1-MethylguanineME583701--5.35166.0724
1-Methylguanosine1-MethylguanosineME583702--5.37298.1142
DeoxyadenosineDeoxyadenosineME583705--5.47252.1089
Kynurenic acidKynurenic acidME583781--5.5190.0499
7-Methylxanthine7-MethylxanthineME583717--5.52167.0564
Glycocholic acidGlycocholic acidME583768--5.53466.3161
GuanosineGuanosineME583718--5.55284.0987
5-Acetylamino-6-amino-3-methyluracil5-Acetylamino-6-amino-3-methyluracilME583711--5.56199.0827
guanineGuanineME583771--5.64152.0567
N2,N2-DimethylguanosineN2,N2-DimethylguanosineME584022--5.64312.1298
D-N-Acetylgalactosamine-ME583960--5.67204.0866
PE P-36:2 or PE O-36:3PE P-36:2 or PE O-36:3ME583865--5.68728.5567
PE P-34:1 or PE O-34:2PE P-34:1 or PE O-34:2ME583864--5.7702.541
PE P-34:2 or PE O-34:3PE P-34:2 or PE O-34:3ME583863--5.71700.5251
PE 34:2PE 34:2ME583862--5.76716.5205
N-Acetyl-D-galactosamineN-AcetylgalactosamineME583720--5.78222.0971
PE 30:0PE 30:0ME584046--5.83664.4899
LoperamideLoperamideME583996--5.86477.2299
AcisogaAcisogaME583721--5.9185.1285
C22 SphingosineC22 SphingosineME583914--5.9356.3519
C20 SphingosineC20 SphingosineME583913--5.96328.3205
threosphingosine-ME583868--6.02300.2892
C20 SphinganineC20 SphinganineME583912--6.03330.3361
tridecylamineTridecylamineME584086--6.03200.2374
SphinganineSphinganineME583870--6.04302.3048
7-Methylguanine7-MethylguanineME583716--6.06166.0724
C17 SphinganineC17 SphinganineME583911--6.07288.2893
C16 SphingosineC16 SphingosineME583910--6.09272.2581
Norharmanebeta-CarbolineME584033--6.09169.0761
TetradecylamineTetradecylamineME584075--6.09214.2528
C16 SphinganineC16 SphinganineME583909--6.1274.2738
SolanidineSolanidineME583830--6.12398.3412
PhytosphingosinePhytosphingosineME583869--6.14318.2997
CytidineCytidineME583950--6.19244.0924
PyridoxinePyridoxineME583823--6.25170.0812
Trp-TrpTrp-TrpME584092--6.28391.176
DeoxycytidineDeoxycytidineME583953--6.3228.0977
Phe-TrpPhe-TrpME584055--6.33352.1651
LPE P-18:0 or LPE O-18:1LPE P-18:0 or LPE O-18:1ME584011--6.37466.3289
TryptamineTryptamineME583835--6.37161.1073
Nicotinuric acidNicotinuric acidME583804--6.39181.0608
TaurineTaurineME583831--6.4126.0219
Ile-TrpIle-TrpME583987--6.41318.1807
LPE 20:1LPE 20:1ME584009--6.44508.3399
Phe-PhePhe-PheME584052--6.47313.1542
LPE 18:0LPE 18:0ME583857--6.48482.3241
LPE 20:3LPE 20:3ME584010--6.48504.3061
Trp-TyrTrp-TyrME584093--6.48368.16
CytosineCytosineME583760--6.49112.0505
LPE 18:1LPE 18:1ME583856--6.5480.3084
LPE 17:0LPE 17:0ME584008--6.51468.3086
Phe-IlePhe-IleME584049--6.52279.17
LPE 18:2LPE 18:2ME583855--6.53478.2927
LPE 16:0LPE 16:0ME583853--6.54454.2924
LPE 18:3LPE 18:3ME583854--6.54476.2747
SerotoninSerotoninME583828--6.54177.1023
VenlafaxineVenlafaxineME584112--6.54278.2111
N-MethylserotoninN-MethylserotoninME583808--6.55191.1179
Phe-TyrPhe-TyrME584056--6.55329.1491
CAR 20:4CAR 20:4ME583922--6.56448.3418
LPE 16:1LPE 16:1ME584007--6.56452.2769
TyramineTyramineME583837--6.56138.0914
Tyr-LeuTyr-LeuME584095--6.57295.1648
LPE 15:0LPE 15:0ME584006--6.58440.2769
5-Methylcytosine5-MethylcytosineME583715--6.59126.0662
LPE 14:0LPE 14:0ME584005--6.62426.2611
3-Methoxytyramine3-MethoxytyramineME583884--6.63168.1019
Trp-ValTrp-ValME584094--6.63304.1652
CAR 20:0CAR 20:0ME583754--6.65456.4047
7-Methyladenine7-MethyladenineME583888--6.72150.0775
CAR 18:0CAR 18:0ME583751--6.74428.3732
Leu-LeuLeu-LeuME583993--6.74245.1857
Leu-PheLeu-PheME583994--6.74279.1699
Val-TrpVal-TrpME584110--6.75304.1652
CAR 18:1CAR 18:1ME583752--6.76426.3573
TryptophanTryptophanME583836--6.76205.0971
CreatinineCreatinineME583759--6.77114.0662
PC 36:2PC 36:2ME583860--6.77786.5978
PC P-34:2 or PC O-34:3PC P-34:2 or PC O-34:3ME583861--6.77742.5726
StercobilinL-UrobilinME583840--6.77595.3484
PC 36:3PC 36:3ME584040--6.78784.5819
PC P-36:1 or PC O-36:2PC P-36:1 or PC O-36:2ME584045--6.79772.6185
PC 34:1PC 34:1ME584038--6.8760.5823
CAR 18:2CAR 18:2ME583753--6.81424.3417
PC 34:2PC 34:2ME584039--6.81758.5668
PC P-32:0 or PC O-32:1PC P-32:0 or PC O-32:1ME584042--6.81718.5726
Phe-MetPhe-MetME584051--6.81297.1263
PC P-34:0 or PC O-34:1PC P-34:0 or PC O-34:1ME584043--6.82746.6039
PC P-34:1 or PC O-34:2PC P-34:1 or PC O-34:2ME584044--6.82744.5882
CAR 16:0CAR 16:0ME583750--6.84400.3416
Leu-TyrLeu-TyrME583995--6.85295.165
PC 32:0PC 32:0ME584037--6.85734.5677
PC 34:3PC 34:3ME583859--6.85756.5491
PC O-32:0PC O-32:0ME584041--6.87720.588
Tyr-ValTyr-ValME584098--6.87281.1493
MonoethylglycinexylidideMonoethylglycinexylidideME583802--6.93207.1492
CAR 14:0CAR 14:0ME583749--6.96372.3103
PhenylalaninePhenylalanineME583815--6.97166.0863
5-hydroxytryptophan5-Hydroxy-tryptophanME583714--6.98221.092
CAR 13:0CAR 13:0ME583919--6.98358.2947
CAR 14:1CAR 14:1ME583920--6.98370.2947
Phenylalanine-d8 [iSTD]-ME583699--6.98174.1365
CAR 12:1CAR 12:1ME583918--7.02342.2633
CAR 14:2CAR 14:2ME583921--7.03368.279
MethylguanidineMethylguanidineME583788--7.0474.0713
Tyr-TyrTyr-TyrME584097--7.04345.1439
Thr-TrpThr-TrpME584084--7.05306.1442
Ile-ValIle-ValME583988--7.08231.1701
TyrosineTyrosineME583838--7.08182.0813
Ile-MetIle-MetME583982--7.1263.1421
CAR 12:0CAR 12:0ME583917--7.11344.2791
Val-TyrVal-TyrME584111--7.12281.1492
AtenololAtenololME583732--7.14267.1701
Ser-TrpSer-TrpME584070--7.16292.1291
1-Methyladenosine1-MethyladenosineME583879--7.19282.1192
Met-ValMet-ValME584021--7.19249.1266
LeucineLeucineME583782--7.22132.1019
(R)-Salsolinol(R)-SalsolinolME583825--7.23180.102
Kestose/Maltotriose-ME583991--7.25527.1583
Trp-ThrTrp-ThrME584091--7.25306.1443
Thr-PheThr-PheME584081--7.26267.1336
N-AcetylglutamineN-AcetylglutamineME584028--7.28189.087
MethionineMethionineME583786--7.3150.0583
Ala-PheAla-PheME583897--7.32237.1232
CAR 10:1CAR 10:1ME583915--7.33314.2321
IsoleucineIsoleucineME583780--7.35132.1019
SM 18:1;O2/18:3SM 18:1;O2/18:3ME584073--7.35725.555
SM 18:1;O2/16:0SM 18:1;O2/16:0ME583867--7.36703.5728
SM 18:1;O2/16:1SM 18:1;O2/16:1ME584072--7.38701.5572
Thr-TyrThr-TyrME584085--7.38283.1284
Val-MetVal-MetME584107--7.38249.1266
CAR 9:0CAR 9:0ME583925--7.39302.2321
Trp-GlyTrp-GlyME584090--7.41262.1183
Thr-IleThr-IleME584080--7.42233.1494
Triisopropanolamine-ME584088--7.42192.1596
SM 18:1;O2/14:0SM 18:1;O2/14:0ME583866--7.43675.5415
Phe-ThrPhe-ThrME584054--7.47267.1336
4-Guanidinobutanoic acid4-Guanidinobutanoic acidME583709--7.48146.0924
LenticinLenticinME583992--7.48247.1439
Phe-SerPhe-SerME584053--7.5253.118
Tyr-ProTyr-ProME584096--7.5279.1336
Phe-GlyPhe-GlyME584048--7.51223.1077
Ser-IleSer-IleME584066--7.51219.1339
Ala-IleAla-IleME583894--7.52203.1391
CAR 8:0CAR 8:0ME583924--7.54288.2166
CAR 10:2CAR 10:2ME583916--7.57312.2164
Phe-GluPhe-GluME584047--7.59295.1284
Asn-PheAsn-PheME583906--7.61280.1293
Glu-IleGlu-IleME583966--7.61261.1442
Ile-SerIle-SerME583984--7.64219.1338
DOPADOPAME583961--7.65198.0762
Ile-ThrIle-ThrME583986--7.65233.1494
LPC(P-18:0)/LPC(O-18:1)_BLPC P-18:0 or LPC O-18:1ME583852--7.65508.3763
Ala-MetAla-MetME583896--7.66221.0954
Val-AspVal-AspME584101--7.67233.1131
ValineValineME583842--7.67118.0862
Imidazolepropionic acidImidazolepropionic acidME583777--7.69141.0659
Val-AlaVal-AlaME583783--7.69189.1234
Valine-d8 [iSTD]-ME583700--7.69126.1365
3-Guanidinopropanoic acid3-Guanidinopropanoic acidME583734--7.71132.0768
Ser-ValSer-ValME584071--7.71205.1183
Gln-IleGln-IleME583964--7.72260.1602
3-hydroxynorvaline3-HydroxynorvalineME583883--7.74134.0811
LPC 20:1LPC 20:1ME583849--7.74550.387
O-ethyl-homoserineO-EthylhomoserineME584034--7.74148.0968
LPC P-16:0 or LPC O-16:1LPC P-16:0 or LPC O-16:1ME583850--7.76480.3447
Ile-ProIle-ProME583983--7.77229.1545
LPC 20:2LPC 20:2ME584000--7.79548.3717
Nor-psi-tropineNor-psi-tropineME583810--7.79128.107
PC O-18:0 (C16-PAF)-ME583848--7.79524.3712
DiethanolamineDiethanolamineME583959--7.8106.0863
LPC 20:3LPC 20:3ME584001--7.8546.3533
LPC 20:4LPC 20:4ME584002--7.8544.338
Gly-ValGly-ValME583972--7.83175.1078
Ile-Ser/Ser-Leu/Leu-Ser/Thr-Val-ME583985--7.83219.1339
LPC 18:1LPC 18:1ME583847--7.85522.3556
Glutamic acidGlutamic acidME583765--7.86148.0604
Asp-ValAsp-ValME583908--7.87233.113
LPE 20:0LPE 20:0ME583858--7.87510.3557
Aminoisobutyric acidAminoisobutyric acidME583704--7.89104.0706
gamma-Aminobutyric acidgamma-Aminobutyric acidME583764--7.89104.0706
ThreonineThreonineME583833--7.89120.0655
Val-ProVal-ProME584108--7.9215.139
LPC 18:2LPC 18:2ME583846--7.92520.3401
LPC O-18:0LPC O-18:0ME584004--7.92510.3919
LPC 16:0LPC 16:0ME583844--7.93496.3396
Asn-ValAsn-ValME583907--7.94232.129
LPC 18:3LPC 18:3ME583845--7.94518.3217
SerineSerineME583827--7.94106.0499
TriethanolamineTriethanolamineME584087--7.95150.1125
Val-SerVal-SerME584109--7.95205.1183
LPC P-18:0 or LPC O-18:1LPC P-18:0 or LPC O-18:1ME583851--7.96508.3762
N-AcetylhistamineN-AcetylhistamineME583797--7.96154.0974
AcetylcholineAcetylcholineME583889--7.98146.1175
Ala-GluAla-GluME583892--7.98219.0974
Ile-AsnIle-AsnME583979--7.98246.1446
LPC 16:1LPC 16:1ME583999--7.98494.3239
Val-GlyVal-GlyME584104--7.98175.1078
CAR 5:0CAR 5:0ME583747--7.99246.1698
LPC 15:0LPC 15:0ME583998--7.99482.3246
N-AcetylcadaverineN-AcetylcadaverineME584026--8145.1335
Pro-ValPro-ValME584061--8.02215.1389
Ile-GlnIle-GlnME583980--8.03260.1602
LPC O-16:0LPC O-16:0ME584003--8.05482.3603
AlanineAlanineME583726--8.0690.055
CAR 5:1CAR 5:1ME583923--8.06244.1542
CAR DC6:0CAR DC6:0ME583926--8.07290.1595
LPC 14:0LPC 14:0ME583997--8.07468.3083
Thr-GluThr-GluME584079--8.08249.108
Thr-ThrThr-ThrME584083--8.08221.1131
Guanidoacetic acidGuanidoacetic acidME583770--8.09118.0611
Ala-AlaAla-AlaME583725--8.13161.092
5-Amino-levulinic acid5-Amino-levulinic acidME583713--8.15132.0656
N-AcetylputrescineN-AcetylputrescineME584031--8.15131.1179
HydroxyprolineHydroxyprolineME583775--8.17132.0655
Ser-ThrSer-ThrME584069--8.18207.0976
AsparagineAsparagineME583730--8.19133.0607
GlycineGlycineME583767--8.1976.0393
Ala-Thr/Thr-Ala-ME583898--8.2191.1027
beta-Alaninebeta-AlanineME583733--8.2190.055
CAR 4:0CAR 4:0ME583745--8.21232.1542
Aspartic acidAspartic acidME583731--8.23134.0447
Val-AsnVal-AsnME584100--8.23232.129
Pipecolic acidPipecolic acidME583817--8.24130.0863
Val-GlnVal-GlnME584102--8.25246.1446
Val-Glu/Leu-Asp/Ile-Asp/Asp-Leu/Asp-Ile-ME584103--8.26247.1287
Ser-SerSer-SerME584068--8.27193.082
GlutamineGlutamineME583766--8.3147.0764
Imidazoleacetic acidImidazoleacetic acidME583778--8.31127.0502
Glu-GlnGlu-GlnME583965--8.34276.1186
N-AcetylisoputreanineN-AcetylisoputreanineME584030--8.36203.139
ProlineProlineME583819--8.37116.0706
Gly-SerGly-SerME583971--8.38163.0713
Thr-ProThr-ProME584082--8.38217.1183
N-AcetylarginineN-AcetylarginineME583800--8.39217.1293
Asn-AlaAsn-AlaME583904--8.42204.0979
Pro-Ala/Ala-Pro-ME584057--8.43187.1078
1-Methyl nicotinamide1-Methyl nicotinamideME583878--8.46137.071
Thr-GlnThr-GlnME584078--8.48248.1238
CholineCholineME583756--8.51104.1069
CAR DC5:0CAR DC5:0ME583748--8.52276.1438
CAR 3:0CAR 3:0ME583743--8.53218.1386
CreatineCreatineME583758--8.56132.0767
HomocitrullineHomocitrullineME583978--8.59190.1186
CitrullineCitrullineME583757--8.6176.103
His-PheHis-PheME583975--8.6303.1447
N6-AcetyllysineN6-AcetyllysineME583796--8.6189.1233
N-AcetylhistidineN-AcetylhistidineME584029--8.6198.0849
Ala-GlnAla-GlnME583891--8.61218.1135
Ser-Pro/Pro-Ser-ME584067--8.61203.1027
N-AcetylornithineN-AcetylornithineME583799--8.65175.1078
Pro-GlyPro-GlyME584058--8.69173.0922
CAR DC3:0;2MeCAR DC3:0;2MeME583744--8.75262.1282
S-Methylcysteine S-oxideS-Methylcysteine S-oxideME583829--8.75152.0385
DimethylglycineDimethylglycineME583762--8.81104.0706
Pro-hydroxyProPro-hydroxyProME584059--8.82229.1182
His-IleHis-IleME583974--8.83269.1605
Arg-PheArg-PheME583902--8.85322.1868
CAR 2:0CAR 2:0ME583742--8.88204.123
Methionine sulfoxideMethionine sulfoxideME583787--8.89166.0533
N-Methyl-prolineN-Methyl-prolineME583807--8.89130.0863
Gly-ProGly-ProME583970--8.97173.0921
3-Dehydroxycarnitine3-DehydroxycarnitineME583882--8.98146.1175
Arg-LeuArg-LeuME583900--9.02288.2027
CarnitineCarnitineME583741--9.04162.1124
CAR 4:0;OHCAR 4:0;OHME583746--9.05248.149
Methylimidazoleacetic acidMethylimidazoleacetic acidME583789--9.1141.0658
TrigonellineTrigonellineME583834--9.15138.055
Arg-MetArg-MetME583901--9.16306.159
Lys-IleLys-IleME584014--9.16260.1966
EctoineEctoineME583763--9.17143.0816
Lys-TyrLys-TyrME584017--9.18310.1756
Phe-LysPhe-LysME584050--9.18294.1808
His-ValHis-ValME583977--9.2255.1449
BetaineBetaineME583735--9.24118.0862
L-HistidinolL-HistidinolME583774--9.24142.0975
PyridoxaminePyridoxamineME584062--9.29169.0972
AgmatineAgmatineME583724--9.32131.1291
Met-Lys/Lys-Met-ME584020--9.32278.1529
Val-Arg/Val-Arg-ME584099--9.33274.1871
ArginineArginineME583729--9.36175.119
HistamineHistamineME583772--9.38112.0869
Ile-LysIle-LysME583981--9.41260.1966
Lys-ValLys-ValME584018--9.47246.181
CadaverineCadaverineME583739--9.48103.1229
OrnithineOrnithineME583812--9.48133.0971
Proline betaineProline betaineME583820--9.5144.1019
PutrescinePutrescineME583822--9.5389.1073
CarnosineCarnosineME583755--9.55227.1137
HistidineHistidineME583773--9.56156.0767
TarginineTarginineME583809--9.57189.1346
Thr-ArgThr-ArgME584077--9.57276.1662
Ser-ArgSer-ArgME584065--9.58262.1506
Val-HisVal-HisME584105--9.58255.1448
LysineLysineME583785--9.59147.1128
Ala-ArgAla-ArgME583890--9.69246.1558
Lys-SerLys-SerME584016--9.71234.1446
Gly-ArgGly-ArgME583967--9.75232.1403
Ala-HisAla-HisME583893--9.78227.1137
1-Methylhistamine1-MethylhistamineME583703--9.79126.1026
N-methylhistamine1-MethylhistamineME583806--9.79126.1026
Asn-ArgAsn-ArgME583905--9.8289.1615
Val-LysVal-LysME584106--9.81246.181
Ala-LysAla-LysME583895--9.83218.1499
Symmetric dimethyl-arginineSymmetric dimethylarginineME583826--9.83203.1503
ThiamineThiamineME583832--9.88265.1115
N(6)-MethyllysineN(6)-MethyllysineME583793--9.89161.1285
Lys-GlyLys-GlyME584013--9.91204.1343
DimethylarginineDimethylarginineME583723--9.93203.1503
N1-AcetylspermidineN1-AcetylspermidineME583791--9.98188.1757
Lys-GlnLys-GlnME584012--9.99275.171


Analysis: Reversed phase POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
DG 36:0DG 36:0ME584156--10.12647.5571
SM 18:1;O2/24:0SM 18:1;O2/24:0ME584240--10.13815.6987
Cer 18:1;O2/24:0Cer 18:1;O2/24:0ME584138--10.23650.6434
DG 38:1DG 38:1ME584161--10.24673.5737
TG 46:4TG 46:4ME584256--10.67793.6308
TG 54:9TG 54:9ME584298--10.8895.6784
TG 44:2TG 44:2ME584249--10.84769.6304
TG 46:3TG 46:3ME584255--10.91795.6462
TG 50:6TG 50:6ME584275--10.92845.6617
TG 42:0TG 42:0ME584245--10.95745.6308
TG 48:4TG 48:4ME584264--10.97821.661999999999
TG 50:5TG 50:5ME584274--11847.6768
Coenzyme Q9Coenzyme Q9ME584143--11.01817.6094
TG 54:8TG 54:8ME584297--11.01897.6935
TG 44:1TG 44:1ME584248--11.03771.6451
TG 43:0TG 43:0ME584246--11.08759.6466
TG 46:2TG 46:2ME584254--11.12797.661999999999
TG 52:6TG 52:6ME584287--11.14873.6932
TG 45:1TG 45:1ME584251--11.18785.6618
TG 48:3TG 48:3ME584263--11.19823.6776
TG 54:7TG 54:7ME584296--11.22899.7087
TG 44:0TG 44:0ME584247--11.25773.6616
TG 50:4TG 50:4ME584273--11.27849.6933
TG 47:2TG 47:2ME584259--11.32811.6775
TG 60:12TG 60:12ME584317--11.32973.7215
TG 46:1TG 46:1ME584253--11.33799.6776
TG 52:5TG 52:5ME584286--11.35875.7079
TG 58:10TG 58:10ME584310--11.37949.7246
CE 20:5CE 20:5ME584129--11.39693.5572
TG 45:0TG 45:0ME584250--11.39787.6769
TG 49:3TG 49:3ME584268--11.39837.6933
TG 56:8TG 56:8ME584307--11.4925.725
TG 48:2TG 48:2ME584262--11.41825.6931
TG 51:4TG 51:4ME584280--11.41863.7086
TG 54:6TG 54:6ME584295--11.43901.7239
TG 50:3TG 50:3ME584272--11.49851.7087
TG 47:1TG 47:1ME584258--11.5813.6931
CE 22:6CE 22:6ME584132--11.51719.5726
CE 18:3CE 18:3ME584126--11.53669.5572
TG 58:9TG 58:9ME584316--11.53951.7404
TG 46:0TG 46:0ME584252--11.55801.6927
TG 49:2TG 49:2ME584267--11.55839.7095
TG 52:4TG 52:4ME584285--11.57877.7241
coenzyme Q10Coenzyme Q10ME584142--11.6885.6713
CE 14:0CE 14:0ME584120--11.61619.5418
TG 48:1TG 48:1ME584261--11.62827.7084
TG 56:7TG 56:7ME584306--11.62927.7399
CE 20:4CE 20:4ME584128--11.64695.5724
TG 51:3TG 51:3ME584279--11.64865.7257
TG 54:5TG 54:5ME584294--11.66903.7398
CE 16:1CE 16:1ME584122--11.7645.5573
TG 47:0TG 47:0ME584257--11.71815.7084
TG 50:2TG 50:2ME584271--11.72853.7245
CE 22:5CE 22:5ME584131--11.74721.5883
TG 58:8TG 58:8ME584315--11.75953.7557
CE 18:2CE 18:2ME584125--11.79671.5728
TG 49:1TG 49:1ME584266--11.8841.7242
TG 52:3TG 52:3ME584284--11.8879.74
TG 56:6TG 56:6ME584305--11.86929.7557
TG 48:0TG 48:0ME584260--11.87829.7247
TG 51:2TG 51:2ME584278--11.87867.7399
TG 58:7TG 58:7ME584314--11.87955.7712
CE 20:3CE 20:3ME584127--11.89697.588
TG 54:4TG 54:4ME584293--11.9905.7555
TG 50:1TG 50:1ME584270--11.96855.7403
TG 53:3TG 53:3ME584289--11.98893.7562
TG 56:5TG 56:5ME584304--11.98931.771
CE 22:4CE 22:4ME584130--12723.6038
CE 16:0CE 16:0ME584121--12.01647.5729
TG 49:0TG 49:0ME584265--12.03843.74
TG 52:2TG 52:2ME584283--12.06881.7556
CE 18:1CE 18:1ME584124--12.1673.5883
TG 58:6TG 58:6ME584313--12.1957.7866
TG 51:1TG 51:1ME584277--12.12869.7561
TG 54:3TG 54:3ME584292--12.15907.7715
TG 50:0TG 50:0ME584269--12.22857.7554
TG 53:2TG 53:2ME584288--12.23895.7718
TG 56:4TG 56:4ME584303--12.23933.7869
TG 52:1TG 52:1ME584282--12.3883.7711
TG 55:3TG 55:3ME584299--12.33921.7876
TG 51:0TG 51:0ME584276--12.39871.7716
CE 18:0CE 18:0ME584123--12.41675.603999999999
TG 54:2TG 54:2ME584291--12.41909.7863
TG 56:3TG 56:3ME584302--12.5935.8065
TG 52:0TG 52:0ME584281--12.57885.7869
TG 54:1TG 54:1ME584290--12.67911.8027
TG 56:2TG 56:2ME584301--12.79937.8182
TG 58:3TG 58:3ME584312--12.89963.834
TG 57:2TG 57:2ME584308--12.98951.8345
TG 56:1TG 56:1ME584300--13.08939.8345
TG 58:2TG 58:2ME584311--13.21965.8497
TG 60:3TG 60:3ME584319--13.32991.8648
TG 58:1TG 58:1ME584309--13.52967.8654
TG 60:2TG 60:2ME584318--13.65993.8811
TG 62:3TG 62:3ME584320--13.791019.8965
SolasodineSolasodineME584242--3.79414.3363
PiperinePiperineME584231--3.8286.1434
sphingosineSphingosineME584243--4.4300.2893
LPC 14:0LPC 14:0ME584168--4.5468.3088
LPC 16:1LPC 16:1ME584170--4.55494.3265
MG 14:0_aMG 14:0ME584185--4.73325.2346
MG 14:0_bMG 14:0ME584186--4.82325.2346
LPC 18:2LPC 18:2ME584174--4.84520.3399
LPC 20:5LPC 20:5ME584177--4.84542.3216
LPE 18:2LPE 18:2ME584183--4.85478.2929
linoleoylethanolamideLinoleoyl-EAME584167--5.01324.2892
LPC 16:0LPC 16:0ME584169--5.01496.3396
LPC 20:3LPC 20:3ME584176--5.01518.3218
LPE 16:0LPE 16:0ME584180--5.02454.2925
MG 16:1MG 16:1ME584187--5.1339.2503
MG 18:2MG 18:2ME584189--5.11377.2658
LPC 18:1LPC 18:1ME584173--5.19522.356
LPC 24:0LPC 24:0ME584178--5.19544.3373
LPE 18:1LPE 18:1ME584182--5.2480.3086
LPC 17:0LPC 17:0ME584171--5.3510.3555
Betulinic acidBetulinic acidME584117--5.32457.3669
LPC 18:0LPC 18:0ME584172--5.6524.3712
LPE 18:0LPE 18:0ME584181--5.62482.3242
LPC 19:0LPC 19:0ME584175--5.92538.3866
LPC O-18:0LPC O-18:0ME584179--5.98510.3919
MG 18:0MG 18:0ME584188--6.04381.2971
cholesterol b-glucoside/galactoside-ME584141--6.52571.3965
stigmastane-3,6-dione-ME584244--6.64429.3726
C24:0 PCPC 24:0ME584118--6.72622.4435
7-Dehydro-desmosterol7-Dehydro-desmosterolME584115--7.14383.3305
Menaquinone-4-ME584184--7.48467.292
delta-Tocopheroldelta-TocopherolME584144--7.54402.3489
CholesterolCholesterolME584140--7.59369.3512
5beta-Cholestan-3-one (5b-coprostanone)-ME584114--7.87409.3438
beta-tocopherolbeta-tocopherolME584116--7.88416.3642
Cer 18:1;O2/14:0Cer 18:1;O2/14:0ME584133--8.04510.4881
SM 18:1;O2/16:1SM 18:1;O2/16:1ME584234--8.06701.5578
PE 32:0PE 32:0ME584225--8.09692.5214
SitosterolSitosterolME584232--8.11397.3824
CampesterolCampesterolME584119--8.14423.3594
PC 30:0PC 30:0ME584190--8.37706.5371
SM 18:1;O2/16:0SM 18:1;O2/16:0ME584233--8.41703.5738
PC 36:4_aPC 36:4ME584204--8.5782.5684
PC 32:1PC 32:1ME584193--8.53732.5528
Cer 18:1;O2/16:0Cer 18:1;O2/16:0ME584134--8.54538.5193
SM 18:1;O2/18:1SM 18:1;O2/18:1ME584236--8.57729.5866
PC 31:0PC 31:0ME584191--8.6720.554
PC 34:2PC 34:2ME584196--8.67758.5683
DG 32:2DG 32:2ME584149--8.73587.4646
PC 36:3PC 36:3ME584203--8.82784.5843
PC 38:6PC 38:6ME584210--8.82806.5666
PC 32:0PC 32:0ME584192--8.84734.5685
PC 34:3PC 34:3ME584197--8.84756.5504
SM 18:1;O2/18:0SM 18:1;O2/18:0ME584235--8.88731.6052
DG 30:0DG 30:0ME584145--8.9563.4644
DG 34:3DG 34:3ME584153--8.9613.4793
PC 35:2PC 35:2ME584198--8.9772.584
PC P-38:5 or PC O-38:6PC P-38:5 or PC O-38:6ME584224--8.91792.5924
PC 36:4_bPC 36:4ME584205--8.97782.566
PC 34:1PC 34:1ME584195--8.98760.5841
PC 38:4_aPC 38:4ME584208--9810.5994
PC P-36:3 or PC O-36:4_aPC P-36:3 or PC O-36:4ME584219--9768.5881
DG 36:4DG 36:4ME584160--9.01639.495
PC P-36:4 or PC O-36:5PC P-36:4 or PC O-36:5ME584221--9.01766.5732
Cer 18:1;O2/18:0Cer 18:1;O2/18:0ME584135--9.02566.5504
DG 32:1DG 32:1ME584148--9.05589.4802
PE 36:0PE 36:0ME584226--9.06748.5844
DG 31:0DG 31:0ME584146--9.08577.4799
PC 36:2PC 36:2ME584202--9.12786.5997
PC P-34:2 or PC O-34:3PC P-34:2 or PC O-34:3ME584215--9.16742.571
PC P-33:0 or PC O-33:1PC P-33:0 or PC O-33:1ME584211--9.17732.5972
DG 34:2DG 34:2ME584152--9.18615.4951
PC 38:3PC 38:3ME584207--9.2812.6148
PC P-38:3 or PC O-38:4_bPC P-38:3 or PC O-38:4ME584223--9.22796.6215
PC P-34:0 or PC O-34:1_aPC P-34:0 or PC O-34:1ME584212--9.26746.6046
PC P-34:1 or PC O-34:2PC P-34:1 or PC O-34:2ME584214--9.26744.5889
PC P-36:3 or PC O-36:4_bPC P-36:3 or PC O-36:4ME584220--9.26768.5854
PE P-34:2 or PE O-34:3PE P-34:2 or PE O-34:3ME584228--9.27702.5416
PC 34:0PC 34:0ME584194--9.28762.5994
DG 38:5DG 38:5ME584166--9.29665.5101
DG 36:3DG 36:3ME584159--9.3641.5106
DG 32:0DG 32:0ME584147--9.35591.4957
SM 18:1;O2/20:0SM 18:1;O2/20:0ME584237--9.35759.6363
DG 35:2DG 35:2ME584155--9.39629.5106
PC P-36:2 or PC O-36:3PC P-36:2 or PC O-36:3ME584218--9.39770.6044
PE 36:1PE 36:1ME584227--9.39746.5698
PE P-36:2 or PE O-36:3PE P-36:2 or PE O-36:3ME584230--9.39728.558
PC 36:1PC 36:1ME584201--9.4788.6151
PC 38:4_bPC 38:4ME584209--9.4810.5971
PC P-36:1 or PC O-36:2PC P-36:1 or PC O-36:2ME584217--9.41772.6203
PC P-38:3 or PC O-38:4_aPC P-38:3 or PC O-38:4ME584222--9.43796.6193
Cer 18:1;O2/20:0Cer 18:1;O2/20:0ME584136--9.45594.5813
DG 38:4_bDG 38:4ME584165--9.45667.5261
DG 34:1DG 34:1ME584151--9.47617.5109
PC 38:2PC 38:2ME584206--9.48814.6313
SM 18:1;O2/22:1SM 18:1;O2/22:1ME584239--9.49785.6511
PC P-34:0 or PC O-34:1_bPC P-34:0 or PC O-34:1ME584213--9.55746.6036
DG 36:2DG 36:2ME584158--9.59643.5262
DG 38:4_aDG 38:4ME584164--9.6667.5263
PC 36:0_bPC 36:0ME584200--9.66790.6288
PE P-36:1 or PE O-36:2PE P-36:1 or PE O-36:2ME584229--9.66730.5742
DG 35:1DG 35:1ME584154--9.67631.5261
PC P-36:0 or PC O-36:1PC P-36:0 or PC O-36:1ME584216--9.67774.6356
PC 36:0_aPC 36:0ME584199--9.68790.628999999999
DG 38:3DG 38:3ME584163--9.69669.5417
DG 34:0DG 34:0ME584150--9.75619.5265
SM 18:1;O2/22:0SM 18:1;O2/22:0ME584238--9.75787.6674
SM 18:1;O2/24:1SM 18:1;O2/24:1ME584241--9.79813.6834
Cer 18:1;O2/22:0Cer 18:1;O2/22:0ME584137--9.85622.6125
DG 36:1DG 36:1ME584157--9.87645.541999999999
Cer 18:1;O2/24:1Cer 18:1;O2/24:1ME584139--9.9648.6281
DG 38:2DG 38:2ME584162--9.99671.5579


Analysis: HILIC NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
4-hydroxybenzeneacetonitrile4-HydroxybenzeneacetonitrileME584339--1.16132.05
thymineThymineME584410--1.27125.0358
thymine-d4ThymineME584321--1.27129.0609
4-methylcatechol4-MethylcatecholME584422--1.32123.0453
fucoseFucoseME584431--1.36163.0614
threitolThreitolME584409--1.44121.05
uracilUracilME584411--1.54111.02
xyloseXyloseME584416--1.56149.05
adonitol/arabitol-ME584345--1.63151.0613
uridineUridineME584413--1.64243.0623
sorbitolSorbitolME584401--1.86181.072
cytidineCytidineME584358--1.93242.08
fructose/glucose/galactoseHexoseME584361--1.97179.06
adenineAdenineME584343--2.15134.05
pseudouridinePseudouridineME584396--2.16243.0622
sucrose/lactose/trehalose-ME584404--2.3341.11
2-aminoheptanoate2-Aminoheptanoic acidME584329--2.36144.1
lactoseLactoseME584435--2.38341.1095
4-hydroxybenzaldehyde4-HydroxybenzaldehydeME584338--2.39121.03
7-methylxanthine7-MethylxanthineME584341--2.44165.04
inositolInositolME584379--2.47179.06
guanineGuanineME584369--2.51150.04
5-acetylamino-6-amino-3-methyluracil5-Acetylamino-6-amino-3-methyluracilME584424--2.64197.0682
Urolithin AUrolithin AME584440--2.71227.0353
guanosineGuanosineME584370--2.84282.08
2-aminobutyrate2-Aminobutyric acidME584328--2.85102.0561
hypoxanthineHypoxanthineME584374--3.1135.0314
alpha-keto-beta-methylvalerate/alpha-ketoisocaproa...-ME584348--3.13129.06
inosine-15N4InosineME584322--3.15271.06
alpha-ketoisovalerateKetoisovaleric acidME584350--3.16115.04
inosineInosineME584378--3.16267.07
1-methylhistidine1-MethylhistidineME584324--3.18168.08
5-dodecenoate5-Dodecenoic acidME584425--3.21197.1549
acesulfameAcesulfameME584426--3.21161.9869
taurodeoxycholate/taurochenodeoxycholate-ME584407--3.21498.29
caprylateCaprylic acidME584430--3.32143.1079
2-hydroxy-3-methylpentanoate/hydroxyisocaproate-ME584331--3.35131.0716
taurocholateTaurocholic acidME584406--3.38514.28
2-hydroxy-3-methylbutyrate/hydroxyisovalerate-ME584330--3.4117.0559
gentisateGentisic acidME584363--3.4153.02
caproateCaproic acidME584429--3.43115.0766
isovalerate/valerate/methylbutyrate-ME584380--3.44101.06
phenyllactatePhenyllactic acidME584394--3.47165.06
valerate/isovalerate-ME584441--3.48101.0608
alpha-hydroxybutyrate/beta-hydroxybutyrate/hydroxy...-ME584347--3.5103.04
saccharinSaccharinME584438--3.51181.992
1-3-7-trimethylurate-ME584417--3.53209.0683
4-pyridoxate4-Pyridoxic acidME584340--3.53182.0461
phenylacetylglutaminealpha-N-PhenylacetylglutamineME584436--3.55263.1038
hydrocinnamateHydrocinnamic acidME584433--3.56149.0609
tetrahydro-1-methyl-beta-carboline-3-carboxylate-ME584408--3.56229.1
acetylalanineN-AcetylalanineME584427--3.58130.0511
butyrateButyric acidME584353--3.5887.0452
hydroxyphenylacetateHydroxyphenyl acetateME584434--3.6151.0402
glycodeoxycholate/glycochenodeoxycholateGlycodeoxycholic acidME584368--3.62448.31
hippurateHippuric acidME584372--3.63178.05
phenylacetatePhenyl acetateME584393--3.63135.05
salicylateSalicylic acidME584439--3.63137.0246
indoxylsulfateIndoxyl sulfateME584377--3.65212
glycocholate-d4Glycocholic acidME584323--3.69468.33
glycocholateGlycocholic acidME584367--3.7464.3
lactateLactic acidME584381--3.789.0245
lithocholateLithocholic acidME584382--3.72375.291
4-nitrophenol4-NitrophenolME584423--3.73138.0198
pantothenatePantothenic acidME584391--3.73218.1035
propionatePropionic acidME584395--3.7373.03
1-methylxanthine1-MethylxanthineME584326--3.75165.04
chenodeoxycholate/deoxycholateDeoxycholic acidME584354--3.78391.29
nicotinateNicotinic acidME584388--3.82122.02
3-hydroxykynurenate3-Hydroxykynurenic acidME584335--3.94223.07
glycerateGlyceric acidME584366--4105.0194
erythronate/threonate-ME584360--4.02135.03
quinateQuinic acidME584397--4.02191.06
3-3-hydroxyphenylpropionate3-(3-Hydroxyphenyl)propanoic acidME584334--4.14165.06
3-(3-hydroxyphenyl)propanoic acid (mHPPA)-ME584419--4.17165.0558
homovanillateHomovanillic acidME584373--4.17181.0508
indolelactateIndolelactic acidME584376--4.17204.07
indole-3-propionate3-Indolepropionic acidME584375--4.24188.0718
orotateOrotic acidME584389--4.29155.01
2-(3-hydroxyphenyl)acetic acid (mHPAA)-ME584418--4.3151.0402
1-methylurate1-Methyluric acidME584325--4.45181.04
glucuronateGlucuronic acidME584364--4.63193.04
xanthineXanthineME584414--4.64151.03
glutamateGlutamic acidME584365--4.87146.05
aspartateAspartic acidME584352--4.96132.0304
urateUric acidME584412--4.98167.0212
2-aminoadipatealpha-Aminoadipic acidME584327--5160.06
cystathionineCystathionineME584357--5.09221.06
Hydrocaffeic acid-ME584432--5.15181.0509
Ne-Ne dimethyllysine-ME584387--5.55173.13
salicylurateSalicyluric acidME584399--5.71194.05
N-acetylglutamateN-Acetylglutamic acidME584386--6.35188.06
sebacateSebacic acidME584400--6.42201.11
anhydroDglucose-ME584351--6.45161.05
suberateSuberic acidME584402--6.45173.08
adipate/methylglutarate-ME584344--6.48145.05
3-methyladipate/pimelate-ME584336--6.49159.07
3-hydroxymethylglutarate3-Hydroxymethylglutaric acidME584420--6.53161.0457
adipateAdipic acidME584428--6.54145.0508
mesaconateMesaconic acidME584385--6.54129.02
3-methylglutaconate3E-Methylglutaconic acidME584421--6.55143.0351
CMPF3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acidME584356--6.57239.09
2-hydroxyglutarate2-Hydroxyglutaric acidME584332--6.58147.03
succinateSuccinic acidME584403--6.6117.02
saccharic AcidGlucaric acidME584437--6.68209.0306
fumarate/maleateFumaric acidME584362--6.75115.0038
malateMalic acidME584383--6.75133.0144
tartarateTartaric acidME584405--6.76149.01
2-isopropylmalate2-Isopropylmalic acidME584333--6.77175.06
malonateMalonic acidME584384--6.85103
alpha-glycerophosphatesn-Glycero-3-phosphateME584346--6.98171.01
pentose monophosphateRibose 5-phosphateME584392--7.04229.01
hexose monophosphateFructose 6-phosphateME584371--7.07259.02
dTMPdTMPME584359--7.08321.05
alpha-ketoglutarate2-Oxoglutaric acidME584349--7.13145.01
oxalateOxalic acidME584390--7.1488.99
quinolinateQuinolinic acidME584398--7.15166.01
xanthurenateXanthurenic acidME584415--7.91204.03
citrate/isocitrateCitric acid/Isocitric acidME584355--8.68191.02
aconitatetrans-Aconitic acidME584342--8.73173.01
3-phosphoglycerate3-Phosphoglyceric acidME584337--8.82184.99


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
HexoseHexoseME584520--0.77179.0552
OxypurinolOxypurinolME584550--0.81151.025
RibothymidineRibothymidineME584562--0.97257.0779
N-AcetylalanineN-AcetylalanineME584543--0.98130.0499
PorphobilinogenPorphobilinogenME584561--0.98225.0877
Levulinic acidLevulinic acidME584531--0.99115.0388
9,10-DiHOME9,10-DiHOMEME584472--10313.2386
AcesulfameAcesulfameME584475--1.01161.9856
Met - Chenodeoxycholic acid-ME584538--10.14522.3261
Chenodeoxycholic acidChenodeoxycholic acidME584494--10.17391.2854
3-Ketodeoxycholic acid3-Ketodeoxycholic acidME584463--10.35389.2698
Deoxycholic acidDeoxycholic acidME584501--10.38391.2854
Hexadecanedioic acidHexadecanedioic acidME584519--10.4285.2071
CarnosolCarnosolME584493--10.42329.1758
Trp - Deoxycholic acid-ME584577--10.48577.365
Glycolithocholic acidGlycolithocholic acidME584516--10.5432.312
Phe - Chenodeoxycholic acid-ME584555--10.52538.3534
Capric acidCapric acidME584490--10.6171.1382
SaccharinSaccharinME584563--1.07181.9908
N-AcetyltyrosineN-AcetyltyrosineME584544--1.08222.0766
Juniperic acidJuniperic acidME584529--10.83271.2284
Phe - Deoxycholic acid-ME584557--10.85538.3541
5,6 diHETE5,6-DiHETEME584468--11.11335.2232
Isoallolithocholic acidIsoallolithocholic acidME584526--11.13375.2905
13-HODE13-HODEME584448--11.34295.2278
5-Dodecenoic acid5-Dodecenoic acidME584469--11.34197.1541
Isolithocholic acidIsolithocholic acidME584528--11.35375.2904
15-HETE15-HETEME584450--11.44319.228
Maslinic acidMaslinic acidME584537--11.46471.3481
11-HETE11-HETEME584445--11.63319.2281
11-HDoHE11-HDoHEME584444--11.73343.2284
12-HETE12-HETEME584447--11.76319.2281
9-HETE9-HETEME584474--11.89319.2281
5-HETE5-HETEME584470--12.03319.2279
Lithocholic acidLithocholic acidME584533--12.06375.2903
Dehydrolithocholic acidDehydrolithocholic acidME584500--12.08373.2744
2-Hydroxymyristic acid2-Hydroxymyristic acidME584459--12.17243.1963
Lauric acidLauric acidME584530--12.26199.1694
Hyocholic acidHyocholic acidME584523--12.28419.2805
9-cis-Retinoic acid9-cis-Retinoic acidME584473--12.55299.2021
10-Hydroxystearic Acid-ME584442--12.58299.2589
Myristoleic acidMyristoleic acidME584542--12.63225.1855
Methyl dodecanoateMethyl dodecanoateME584540--12.78213.1855
Eicosanedioic acidEicosanedioic acidME584505--12.95341.2697
Tridecylic acidTridecylic acidME584575--13.02213.1855
3-Methyladipic acid3-Methyladipic acidME584464--1.33159.0652
Eicosapentaenoic acidEicosapentaenoic acidME584506--13.33301.2173
14-pentadecenoic acid-ME584449--13.36239.2014
Palmitoyl-EAPalmitoyl-EAME584553--13.42344.2806
alpha-Linolenic acidalpha-Linolenic acidME584479--13.46277.2172
Oleanolic acidOleanolic acidME584548--13.59455.3533
2-Hydroxy palmitic acid2-Hydroxypalmitic acidME584457--13.64271.228
Myristic acidMyristic acidME584541--13.71227.201
alpha-N-Phenylacetylglutaminealpha-N-PhenylacetylglutamineME584481--1.38263.1039
Docosahexaenoic acidDocosahexaenoic acidME584502--13.82327.233
p-Hydroxyphenylacetic acid4-Hydroxyphenylacetic acidME584559--1.39151.0389
Palmitoleic acidPalmitoleic acidME584552--13.93253.2171
Arachidonic acidArachidonic acidME584484--14.05303.2328
4,7,10,13,16-Docosapentaenoic acid4,7,10,13,16-Docosapentaenoic acidME584466--14.19329.2485
Linoleic acidLinoleic acidME584532--14.22279.2327
Pentadecylic acidPentadecylic acidME584554--14.35241.2169
10Z-Heptadecenoic acid10Z-Heptadecenoic acidME584443--14.51267.233
Eicosatrienoic acidEicosatrienoic acidME584507--14.54305.2485
2-Furoylglycine2-FuroylglycineME584456--1.47168.0293
Adrenic acidAdrenic acidME584476--14.83331.2642
Palmitic acidPalmitic acidME584551--14.91255.2327
Oleic acidOleic acidME584549--15.04281.2484
Eicosadienoic acidEicosadienoic acidME584504--15.2307.2642
2-Hydroxystearic Acid2-Hydroxystearic acidME584461--15.43299.2591
Margaric acidMargaric acidME584536--15.44269.2486
3S-Hydroxyhexanoic acid3S-Hydroxyhexanoic acidME584465--1.55131.0702
Nonadeca-10Z-enoic acidNonadeca-10Z-enoic acidME584546--15.53295.2641
Stearic acidStearic acidME584566--15.9283.2642
Eicosenoic acidEicosenoic acidME584508--15.94309.2799
Phytanic acidPhytanic acidME584560--16.16311.2956
17-MethylstearateXi-17-Methyloctadecanoic acidME584582--16.2297.2798
Nonadecylic acidNonadecylic acidME584547--16.35297.2798
cis-Erucic acidcis-Erucic acidME584497--16.78337.3113
Arachidic acidArachidic acidME584483--16.81311.2956
Nervonic acidNervonic acidME584545--17.75365.3424
4-Hydroxystyrene4-HydroxystyreneME584467--2.21119.0489
Phenyllactic acidPhenyllactic acidME584558--2.21165.0547
CinnamoylglycineCinnamoylglycineME584496--2.49204.066
Salicylic acidSalicylic acidME584564--2.89137.0232
Azelaic acidAzelaic acidME584489--3.54187.0966
Indoleacetic acidIndoleacetic acidME584525--3.8174.0551
Sebacic acidSebacic acidME584565--5.73201.1125
2-Hydroxyibuprofen2-HydroxyibuprofenME584458--5.81221.1188
Hydrocinnamic acidHydrocinnamic acidME584522--5.87149.0596
carboxyibuprofenCarboxyibuprofenME584492--6.03235.0973
L-UrobilinL-UrobilinME584534--6.13593.3348
2-Hydroxyoctanoic acid2-Hydroxyoctanoic acidME584460--6.39159.1032
undecanedionateUndecanedioic acidME584581--6.8215.1283
Taurocholic acidTaurocholic acidME584568--7.09514.2844
Asn - Cholic acid-ME584485--7.19521.3235
Gln - Cholic acid-ME584509--7.25535.3398
Asp - Cholic acid-ME584487--7.44522.3074
Heptylic acidHeptylic acidME584518--7.48129.0909
His - Deoxycholic acid-ME584521--7.51528.3441
Glu - Cholic acid-ME584511--7.53536.3232
Lys - Chenodeoxycholic acid-ME584535--7.56519.3804
Dodecanedioic acidDodecanedioic acidME584503--7.63229.1441
Thr - Cholic acid-ME584573--7.64508.3281
alpha-CEHCalpha-CEHCME584478--7.7277.145
Glycoursodeoxycholic acidGlycoursodeoxycholic acidME584517--7.7448.3072
Glycocholic acidGlycocholic acidME584514--7.73464.3017
alpha-Muricholic acidalpha-Muricholic acidME584480--7.75407.2804
15R-15-methyl PGF2a [iSTD]-ME584452--7.86367.249
Dehydroepiandrosterone sulfateDehydroepiandrosterone sulfateME584499--7.95367.159
7-Ketodeoxycholic acid7-Ketodeoxycholic acidME584471--7.98405.2647
Taurochenodeoxycholic acidTaurochenodeoxycholic acidME584567--8.03498.2897
15S-15-methyl PGE2 [iSTD]-ME584455--8.05365.2333
3-Hydroxydecanoic acid3-Hydroxydecanoic acidME584462--8.14187.1345
Tyr - Cholic acid-ME584579--8.14570.344
Tyr - Ursodeoxycholic acid / Tyr - Hyodeoxycholic ...-ME584580--8.16554.3483
15S-15-methyl PGE1 [iSTD]-ME584454--8.17367.249
Taurodeoxycholic acidTaurodeoxycholic acidME584569--8.29498.2899
15S-15-methyl PGD2 [iSTD]-ME584453--8.31365.2333
Asn - Deoxycholic acid-ME584486--8.38505.3289
Citrulline - Deoxycholic acid-ME584498--8.38548.3708
Glu - Chenodeoxycholic acid-ME584510--8.56520.3279
Caprylic acidCaprylic acidME584491--8.68143.1066
Met - Cholic acid-ME584539--8.68538.3211
Thr - Chenodeoxycholic acid-ME584572--8.69492.3334
Asp - Deoxycholic acid-ME584488--8.71506.3124
Cholic acidCholic acidME584495--8.75407.2802
Glu - Deoxycholic acid-ME584512--8.8520.3279
Glycochenodeoxycholic acidGlycochenodeoxycholic acidME584513--8.86448.307
Hyodeoxycholic acidHyodeoxycholic acidME584524--8.87391.2856
Thr - Deoxycholic acid-ME584574--8.97492.3332
Tetradecanedioic acidTetradecanedioic acidME584571--9.06257.1758
Glycodeoxycholic acidGlycodeoxycholic acidME584515--9.1448.3071
Trp - Cholic acid-ME584576--9.12593.3599
Tyr - Chenodeoxycholic acid-ME584578--9.21554.3486
Isodeoxycholic acidIsodeoxycholic acidME584527--9.35391.2855
15R-15-methyl PGA2 [iSTD]-ME584451--9.36347.2227
Phe - Cholic acid-ME584556--9.38554.3491
Ala - Deoxycholic acid-ME584477--9.42462.3229
Taurolithocholic acidTaurolithocholic acidME584570--9.52482.2942
Apocholic acid/12-Ketodeoxycholic acid-ME584482--9.56389.2699
12,13-diHOME12,13-DiHOMEME584446--9.8313.2386


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