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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
CadaverineCadaverineME292111-C01672-103.1233
DimethylglycineDimethylglycineME292107-C01026-104.0711
CholineCholineME292126-C00114-104.1074
L-serineSerineME292089-C00065-106.0501
UracilUracilME292095-C00106-113.036
CreatinineCreatinineME292116-C00791-114.0664
L-prolineProlineME292088-C00148-116.0708
IndoleIndoleME292119-C00463-118.0654
L-valineValineME292093-C00183-118.0864
L-threonineThreonineME292090-C00188-120.0657
L-cysteineCysteineME292079-C00097-122.0273
Picolinic acidPicolinic acidME292152-C10164-124.0397
TaurineTaurineME292118-C00245-126.0221
5-6-DihydrothymineDihydrothymineME292102-C00906-129.0659
5-OxoprolinePyroglutamic acidME292104-C01879-130.05
CreatineCreatineME292115-C00300-132.0768
L-leucine/isoleucineLeucine/IsoleucineME292084-C00123-132.1017
L-asparagineAsparagineME292077-C00152-133.0606
MethylenediureaMethylenediureaME292142-C06381-133.0737
OrnithineOrnithineME292109-C01602-133.0971
L-aspartateAspartic acidME292078-C00049-134.0449
IndoxylIndoxylME292121-C05658-134.0601
L-HomocysteineHomocysteineME292106-C00155-136.0428
HypoxanthineHypoxanthineME292097-C00262-137.0454
Anthranilate2-Aminobenzoic acidME292151-C00108-138.0547
AcetylcholineAcetylcholineME292125-C01996-146.1173
SpermidineSpermidineME292112-C00315-146.1649
L-glutamineGlutamineME292081-C00064-147.0762
L-lysineLysineME292085-C00047-147.1127
L-glutamateGlutamic acidME292080-C00025-148.0605
L-methionineMethionineME292086-C00073-150.0584
XanthineXanthineME292098-C00385-153.0391
N-Methylethanolamine phosphateN-Methylethanolamine phosphateME292124-C01210-156.0419
L-histidineHistidineME292083-C00135-156.0765
g-Oxalo-crotonate4-Oxalocrotonic acidME292122-C03453-159.0275
N6-Methyl-L-lysineN(6)-MethyllysineME292143-C02728-161.1283
L-CarnitineCarnitineME292128-C00318-162.1122
L-phenylalaninePhenylalanineME292087-C00079-166.086
Quinolinic acidQuinolinic acidME292150-C03722-168.0289
N-Acyl-D-glutamate-ME292146-C06379-175.0476
L-arginineArginineME292076-C00062-175.119
N-Amidino-L-aspartateGuanidinosuccinic acidME292145-C03139-176.0659
Indole-3-acetateIndoleacetic acidME292120-C00954-176.0704
L-CitrullineCitrullineME292110-C00327-176.103
AllantoateAllantoic acidME292099-C00499-177.0607
Cys-GlyCys-GlyME292105-C01419-179.0484
L-tyrosineTyrosineME292092-C00082-182.0809
L-AdrenalineEpinephrineME292123-C00788-184.0941
5-Hydroxyisourate5-Hydroxyisouric acidME292100-C11821-185.0318
PhosphoserinePhosphoserineME292108-C02532-186.0183
Ferric gluconate-ME292144-C13511-196.0604
SpermineSpermineME292113-C00750-203.2227
Acetyl-carnitineCAR 2:0ME292129-C02571-204.123
L-tryptophanTryptophanME292091-C00078-205.0972
6-Hydroxykynurenic acid6-Hydroxykynurenic acidME292149-C08480-206.0473
L-KynurenineKynurenineME292147-C00328-209.0917
Propionyl-carnitineCAR 3:0ME292130-C03017-218.1386
PantothenolPantothenolME292117-C00864-220.1174
CarnosineCarnosineME292114-C00386-227.1152
Butanoyl-l-carnitineCAR 4:0ME292131-C02862-232.1541
L-FormylkynurenineN-Formyl-L-kynurenineME292148-C02700-237.0862
L-cystineCystineME292094-C00491-241.0309
TiglylcarnitineCAR 4:1;2MeME292133---244.1541
HydroxybutyrylcarnitineCAR 4:0;OHME292132---248.1479
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME292103-C00647-249.0607
Hexanoyl-L-carnitineCAR 6:0ME292134---260.1852
octenoyl-l-carnitineCAR 8:1ME29213670679121--286.2007
L-octanoylcarnitineCAR 8:0ME292135-C02838-288.2162
2',3'-Cyclic CMP2',3' cyclic CMPME292101-C02354-306.0494
O-Decenoyl-L-carnitineCAR 10:1ME29213757357170--314.2318
O-dodecenoyl-carnitineCAR 12:1ME292139---342.2629
O-dodecanoyl-carnitineCAR 12:0ME292138---344.2786
O-tetradecanoyl-L-carnitineCAR 14:0ME292140---372.31
Sphinganine 1-phosphateSphinganine 1-phosphateME292127-C01120-382.2707
IDPIDPME292096-C00104-429.0221
BilirubinBilirubinME292141-C00486-585.2703
glycineGlycineME292082-C00037-76.04005
L-alanineAlanineME292075-C00041-90.05563


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
PentanoateValeric acidME292183-C00803-101.0596
Hexanoic acidCaproic acidME292184-C01585-115.0753
SuccinateSuccinic acidME292169-C00042-117.0183
Heptanoic acidHeptylic acidME292185-C17714-129.0911
trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME292177-C01157-130.05
MalateMalic acidME292170-C00149-133.0135
Ethanolamine phosphatePhosphoethanolamineME292182-C00346-140.0113
2-Methyleneglutarate-ME292217-C02930-143.0341
Octanoic acidCaprylic acidME292186-C06423-143.1071
2-Oxoglutaramate2-Keto-glutaramic acidME292168-C00940-144.0293
4-Acetamidobutanoate4-Acetamidobutanoic acidME292176-C02946-144.0658
2-Oxoglutarate2-Oxoglutaric acidME292167-C00026-145.0136
2-Hydroxyglutarate2-Hydroxyglutaric acidME292171-C02630-147.0292
D-RiboseRiboseME292163-C00121-149.0449
D-ArabitolArabitolME292165-C01904-151.0606
AllantoinAllantoinME292153-C02350-157.0359
Nonanoic acidPelargonic acidME292187-C01601-157.1229
Indole-3-acetaldehydeIndoleacetaldehydeME292179-C00637-158.0605
D-RhamnoseRhamnoseME292164-C01684-163.0606
UrateUric acidME292154-C00366-167.0205
VanillateVanillic acidME292222-C06672-167.0346
D-Glyceraldehyde 3-phosphateGlyceraldehyde 3-phosphateME292159-C00118-168.9888
Decanoic acidCapric acidME292188-C01571-171.1387
DehydroascorbateL-Dehydroascorbic acidME292172-C05422-173.0085
DiphosphatePyrophosphateME292157-C00013-176.9355
D-glucono-1,5-lactoneGluconolactoneME292219-C00198-177.0402
D-GlucoseGlucoseME292158-C00031-179.056
MannitolMannitolME292162-C00392-181.071
Undecanoic acidUndecylic acidME292203-C17715-185.1543
10-Hydroxydecanoic acid10-Hydroxydecanoic acidME292223-C02774-187.1335
3-Sulfocatechol3-SulfocatecholME292178-C06336-188.9863
CitrateCitric acidME292166-C00158-191.0195
Dodecanoic acidLauric acidME292189-C02679-199.17
IndolepyruvateIndolepyruvateME292180-C00331-202.0495
L-TryptophanamideTryptophanamideME292181-C00977-202.0957
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME292173-C03738-217.0835
Tetradecenoic acidTetradecenoic acidME292193-C08322-225.186
Tetradecanoic acidMyristic acidME292190-C06424-227.2016
Dodecanedioic acidDodecanedioic acidME292199-C02678-229.1447
Hexadecenoic acidHexadecenoic acidME292194-C08362-253.2184
Hexadecanoic acidPalmitic acidME292191-C00249-255.234
(5-L-Glutamyl)-L-glutaminegamma-GlutamylglutamineME292174-C05283-274.1055
a-Linolenic acidalpha-Linolenic acidME292197-C06427-277.2184
Linoleic acidLinoleic acidME292196-C01595-279.2341
Octadecenoic acidOctadecenoic acidME292195-C00712-281.2498
Octadecanoic acidStearic acidME292192-C01530-283.2655
N-Acetyl-leucyl-leucineN-Acetyl-leucyl-leucineME292218-C11333-285.1833
CatechinCatechinME292220-C17590-289.069
13(S)-HODE13S-HODEME292209-C14762-295.229
Arachidonic acidArachidonic acidME292198-C00219-303.2343
Dihomo-gamma-linolenic acidDihomo-gamma-linolenic acidME292201-C03242-305.2499
N-AcetylneuraminateN-Acetylneuraminic acidME292175-C00270-308.0996
Leukotriene A4LTA4ME292215-C00909-317.2082
3',5'-Cyclic IMP3',5' cyclic IMPME292155-C00943-329.0313
Docosapentaenoic acidDocosapentaenoic acidME292202-C16513-329.25
Adrenic acidAdrenic acidME292200-C16527-331.2656
Prostaglandin A2PGA2ME292211-C05953-333.2093
11(R)-HPETE11R-HpETEME292210-C14820-335.2223
Prostaglandin D3PGD3ME292213-C13802-349.2067
Prostaglandin D2PGD2ME292212-C00696-351.2223
Prostaglandin G2PGG2ME292214-C05956-367.2159
Fe(III)dicitrate-ME292221-C06229-389.0964
UrsodeoxycholateUrsodeoxycholic acidME292204-C07880-391.2892
GlycochenodeoxycholateGlycochenodeoxycholic acidME292205-C05466-448.3086
GlycocholateGlycocholic acidME292206-C01921-464.3039
TaurodeoxycholateTaurodeoxycholic acidME292207-C05463-498.2918
TaurocholateTaurocholic acidME292208-C05122-514.285
BiliverdinBiliverdinME292216-C00500-581.2423
PyruvatePyruvic acidME292160-C00022-87.00754
LactateLactic acidME292161-C01432-89.02319
PhosphatePhosphoric acidME292156-C00009-96.96851


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