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Analysis: None (Direct infusion) POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
5-Aminovaleric acid5-Aminopentanoic acidME294136--1.5100.0752
CholineCholineME294146--5.12104.1066
1_D9-Choline iSTD-ME294126--5.1113.1627
CreatinineCreatinineME294151--4.86114.0661
Epsilon-CaprolactamEpsilon-caprolactamME294155--1.38114.0907
ProlineProlineME294179--7.44116.0696
1_D3-Creatinine iSTD-ME294116--4.88117.0846
BetaineBetaineME294141--6.98118.0863
2-Amino-1-phenylethanol2-HydroxyphenethylamineME294132--6.61120.0804
1_D9-Betaine iSTD-ME294123--6.99127.142
1_D3-Histamine, N-methyl- iSTD-ME294120--7.1129.1207
N-MethylprolineN-Methyl-prolineME294169--6.87130.0856
MetforminMetforminME294165--5.42130.1096
CreatineCreatineME294150--7.78132.0765
IsoleucineIsoleucineME294162--6.95132.101
LeucineLeucineME294164--6.76132.1013
OrnithineOrnithineME294172--9.27133.0961
OxindoleIndolin-2-oneME294173--1.34134.0595
1_D3-Creatine iSTD-ME294115--7.78135.0952
HypoxanthineHypoxanthineME294161--4.9137.0449
1_D3-DL-Aspartic acid iSTD-ME294118--8.89137.0626
1-Methylnicotinamide1-Methyl nicotinamideME294131--6.02137.07
TrigonellineTrigonellineME294185--7.2138.0544
1_D3-1-Methylnicotinamide iSTD-ME294114--6.03141.0937
AcetylcholineAcetylcholineME294138--7.52146.1168
gamma-butyrobetaine3-DehydroxycarnitineME294157--7.45146.1168
MethionineMethionineME294166--7.16150.0575
1_D3-DL-Glutamic acid iSTD-ME294119--8.45151.0785
1_D5-L-Glutamine iSTD-ME294122--8.29152.1069
1_D9-Crotonobetaine iSTD-ME294127--7.53153.1582
1_D9-Butyrobetaine iSTD-ME294124--7.45155.174
HistidineHistidineME294160--9.07156.0762
4-Aminomethylcyclohexanecarboxylic acid-ME294135--6.62158.1166
N.epsilon.-Methyl-L-lysineN(6)-MethyllysineME294168--8.99161.1275
CarnitineCarnitineME294189--7.48162.1127
1_D3-L-Carnitine iSTD-ME294121--7.47165.131
PhenylalaninePhenylalanineME294177--6.61166.0862
3-Methylhistidine3-MethylhistidineME294134--9.1170.0917
MetronidazoleMetronidazoleME294167--1.21172.0732
GabapentinGabapentinME294156--5.98172.1328
CotinineCotinineME294149--1.48177.1023
1_15N2-L-Arginine iSTD-ME294112--9.15177.1122
Hippuric acidHippuric acidME294159--3.38180.0645
TheophyllineTheophyllineME294183--1.68181.0717
TyrosineTyrosineME294187--7.39182.0802
CaffeineCaffeineME294142--1.21195.0878
AcetylcarnitineCAR 2:0ME294190--6.95204.1234
1_D9-Caffeine iSTD-ME294125--1.21204.1438
TryptophanTryptophanME294186--6.56205.0965
KynurenineKynurenineME294163--6.62209.0914
1,3-Dicyclohexylurea1,3-DicyclohexylureaME294130--1.045225.1944
CarbamazepineCarbamazepineME294143--1.14237.1029
2-HydroxycarbamazepineNorcodeineME294133--1.24253.0974
PalmitamidePalmitamideME294174--1256.2628
Conjugated linoleic Acid (10E,12Z)-ME294148--1.02263.2342
SotalolSotalolME294181--4.81273.1409
PiperinePiperineME294178--1.01286.1439
Palmitoleoyl ethanolamidePalmitoleoyl-EAME294175--1.02298.274
Phe PhePhe-PheME294176--5.57313.1546
RanitidineRanitidineME294180--5.02315.1497
Decanoyl-L-carnitineCAR 10:0ME294191--4.11316.2478
1_CUDA iSTD-ME294113--1.15341.2809
Lauroyl L-carnitineCAR 12:0ME294192--3.69344.2791
OmeprazoleOmeprazoleME294171--1.42346.1182
TheobromineTheobromineME294182--1.69361.1361
CholesterolCholesterolME294145--0.95369.3512
1_Val-Tyr-Val iSTDVal-Tyr-ValME294129--6.64380.2181
Sphingosine-1-phosphateSphingosine 1-phosphateME294195--5.96380.2552
PalmitoylcarnitineCAR 16:0ME294193--3.14400.3417
Oleoyl L-carnitineCAR 18:1ME294194--3.03426.3573
Cholest-4-en-26-oic acid, 7.alpha.-hydroxy-3-oxo-ME294144--1.21431.3148
Glycoursodeoxycholic acidGlycoursodeoxycholic acidME294158--4.71432.3095
1-Myristoyl-sn-glycero-3-phosphocholineLPC 14:0/0:0ME294221--5.29468.3086
1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolami...LPE 18:1/0:0ME294204--5.44480.308
1-(1Z-Hexadecenyl)-sn-glycero-3-phosphocholineLPC P-16:0 or LPC O-16:1ME294197--5.05480.3446
1-Pentadecanoyl-sn-glycero-3-phosphocholineLPC 15:0/0:0ME294235--5.265482.3215
1-Octadecanoyl-sn-glycero-3-phosphoethanolamineLPE 18:0/0:0ME294229--5.42482.3235
1-Hexadecyl-sn-glycero-3-phosphocholineLPC O-16:0ME294218--5.27482.3582
CholylglycineGlycocholic acidME294147--5.89483.342
1-PalmitoyllysophosphatidylcholineLPC 16:0ME294234--5.22496.3405
1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholineLPC 18:0/0:0ME294236--5.02506.3592
1-(1Z-Octadecenyl)-sn-glycero-3-phosphocholineLPC P-18:0 or LPC O-18:1ME294201--5.22508.3748
1-Hexadecanoyl-sn-glycero-3-phosphocholineLPC 16:0ME294216--5.24518.3223
1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholineLPC 18:1ME294203--5.17522.3559
3-O-Hexadecyl-2-O-acetyl-sn-glycero-1-phosphorylch...-ME294238--5.16524.3716
1-hexadecyl-2-acetyl-glycero-3-phosphocholinePC O-16:0/2:0ME294217--5.04524.3721
N-PalmitoylsphingosineCer 18:1;O2/16:0ME294170--0.98538.5198
1-O-(cis-9-Octadecenyl)-2-O-acetyl-sn-glycero-3-ph...PC O-18:1/2:0ME294222--5.01550.3851
beta-CryptoxanthinCryptoxanthinME294140--0.91552.4307
9-OctadecenamideElaidamideME294137--0.99563.5516
1-Lignoceroyl-2-hydroxy-sn-glycero-3-phosphocholin...LPC 24:0ME294219--5.03608.4634
UreaUreaME294188--2.9461.0399
N-Lauroyl-D-erythro-sphingosylphosphorylcholineSM 18:1;O2/12:0ME294239--4.99647.5109
1,2-Ditetradecanoyl-sn-glycero-3-phosphocholinePC 14:0/14:0ME294211--4.49678.5046
1-Palmitoyl-2-myristoyl-sn-glycero-3-phosphocholin...PC 16:0/14:0ME294233--4.46706.5375
2-Linoleoyl-1-palmitoyl-sn-glycero-3-phosphoethano...PE 16:0/18:2ME294237--4.44716.5217
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-ph...PE 16:0_18:1ME294213--4.58718.5372
N-Oleoyl-D-erythro-sphingosylphosphorylcholine-ME294240--4.93729.5913
1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholinePC 16:1/16:1ME294209--4.43730.5372
N-Stearoyl-4-sphingenyl-1-O-phosphorylcholine-ME294241--4.915731.6044
1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-p...PC 14:0_18:1ME294202--4.43732.5534
1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholinePC 14:0/18:0ME294220--4.45734.5685
1-(1Z-Octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraeno...PE O-18:2/20:4ME294200--3.81752.5604
1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phos...PC 16:0/18:2ME294214--4.41758.5715
TMAOTrimethylamine N-oxideME294184--5.4376.0754
1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho...PC 16:0/18:0ME294215--4.26762.592
Eicosapentaenoyl PAF C-16-ME294154--3.89766.5737
1-O-Hexadecyl-2-O-arachidonoyl-sn-glycero-3-phosph...PC O-16:0/20:4ME294230--4.33768.5897
1-O-Hexadecyl-2-O-dihomo-linolenoylsn- glycero-3-p...PC O-16:0/20:3ME294231--4.35770.6036
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-...PC 18:3/18:3ME294205--4.18778.5374
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-ph...PC 16:0_18:1ME294212--4.35782.5706
Deoxycholic acidDeoxycholic acidME294152--1.44785.5883
1,2-Di-(9Z-octadecenoyl)-sn-glycero-3-phosphocholi...PC 18:1/18:1ME294206--4.38786.6014
1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phospho...PC 18:0_18:1ME294228--4.44788.6138
1,2-Distearoyl-sn-glycero-3-phosphocholinePC 18:0/18:0ME294210--4.47790.6211
1-Octadecanoyl-2-docosahexaenoyl-sn-glycero-3-phos...PE 18:0_22:6ME294226--4.49792.5533
Docosahexaenoyl PAF C-16-ME294153--3.85792.5906
1-(1Z-Octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraeno...PC O-18:1/20:4ME294199--4.3794.6058
1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phospho...PC 16:0/22:6ME294232--4.33806.5708
1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-...PC 18:0_20:4ME294224--3.37810.6046
N-(15Z-Tetracosenoyl)-1-.beta.-galactosyl-sphing-4...-ME294196--1.46810.6806
1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-...PS 18:0_20:4ME294225--5.4812.5433
N-Tetracosenoyl-4-sphingenyl-1-O-phosphorylcholineSM 18:1;O2/24:1ME294242--4.89813.6819
1-(1Z-Octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosa...PC O-18:1/22:6ME294198--4.28818.605
1,2-Diarachidonoyl-sn-glycero-3-phosphocholinePC 20:4/20:4ME294207--4830.5692
1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexa...PC 18:0_22:6ME294223--4.31834.601
1,2-Dieicosenoyl-sn-glycero-3-phosphocholinePC 20:1/20:1ME294208--4.34842.6592
1_D9-TMAO iSTD-ME294128--5.3985.1316
AlanineAlanineME294139--7.7990.0542
1-Octadecanoyl-2-eicosatetraenoyl-sn-glycero-3-pho...PI 18:0_20:4ME294227--5.48904.5929
1_D3-DL-Alanine iSTD-ME294117--7.893.0731


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