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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
1-3-Bisphosphoglycerate3-Phospho-D-glyceroyl dihydrogen phosphateME779287-C00236-264.952
2-Hydroxyglutarate/Citramalate2-Hydroxyglutaric acidME779302-C02630-147.0293
2-Oxoglutaramate2-Keto-glutaramic acidME779297-C00940-144.0292
2-Oxoglutarate2-Oxoglutaric acidME779296-C00026-145.0134
3',5'-Cyclic IMP3',5' cyclic IMPME779279-C00943-329.031
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione-ME779317-C04287-159.0293
3-Sulfino-L-alanine3-Sulfino-alanineME779309-C00606-152.0013
3-Sulfocatechol3-SulfocatecholME779311-C06336-188.9859
4-Pyridoxate4-Pyridoxic acidME779280-C00847-182.0448
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME779313-C05635-190.0529
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaeno...DPAME779333-C16513-329.2491
(8Z-11Z-14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME779332-C03242-305.2488
Adenylosuccinic acidAdenylsuccinic acidME779282-C03794-462.0687
ADPADPME779270-C00008-426.0229
AMPAMPME779271-C00020-346.0558
AscorbateVitamin CME779304-C00072-175.0246
CitrateCitric acidME779295-C00158-191.0191
D-ArabitolArabitolME779294-C01904-151.0607
Decanoic acid (caprate)Capric acidME779320-C01571-171.1383
D-Glucono-1-5-lactone 6-phosphate6-Phosphonoglucono-D-lactoneME779303-C01236-257.0078
D-GlucoseGlucoseME779285-C00031-179.0555
D-Glyceraldehyde 3-phosphate/Glycerone phosphateGlyceraldehyde 3-phosphateME779286-C00118-168.9891
DiphosphatePyrophosphateME779284-C00013-176.9353
Docosahexaenoic acidDocosahexaenoic acidME779331-C06429-327.2332
Dodecanoic acidLauric acidME779321-C02679-199.1699
D-RhamnoseRhamnoseME779293-C01684-163.061
D-RiboseRiboseME779292-C00121-149.0451
Eicosapentaenoic acidEicosapentaenoic acidME779330-C06428-301.2175
Eicosatetraenoic acidEicosatetraenoic acidME779329-C00219-303.2332
Ethanolamine phosphatePhosphoethanolamineME779318-C00346-140.0104
FumarateFumaric acidME779299-C00122-115.0032
Hexadecenoic acidHexadecenoic acidME779325-C08362-253.2172
HypotaurineHypotaurineME779308-C00519-108.011
HypoxanthineHypoxanthineME779275-C00262-135.0293
IDPIDPME779273-C00104-427.0072
IndoleIndoleME779314-C00463-116.0491
InosineInosineME779274-C00294-267.0731
LactateLactic acidME779289-C01432-89.02288
L-cystineCystineME779269-C00491-239.0161
LinoleateLinoleic acidME779327-C01595-279.233
L-Methionine S-oxideMethionine sulfoxideME779312-C02989-164.0377
MalateD-Malic acidME779300-C00149-133.0129
MaltoseMaltoseME779290-C00208-341.1094
MannitolMannitolME779291-C00392-181.0706
N-AcetylneuraminateN-Acetylneuraminic acidME779305-C00270-308.0989
Nonanoic acid (pelargonate)Pelargonic acidME779319-C01601-157.1225
Octadecanoic acidStearic acidME779323-C01530-283.2643
Octadecatrienoic acidOctadecatrienoic acidME779328-C06427-277.2173
Octadecenoic acidOctadecenoic acidME779326-C00712-281.2487
OxaloacetateOxaloacetic acidME779301-C00036-131.0001
PantothenatePantothenic acidME779306-C00864-218.1034
PhosphatePhosphoric acidME779283-C00009-96.96807
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME779281-C00647-247.0454
PyruvatePyruvic acidME779288-C00022-87.00718
quinolinic acidQuinolinic acidME779315-C03722-166.0137
(S)(+)-AllantoinAllantoinME779277-C02350-157.0357
SerotoninSerotoninME779316-C00780-175.091
SuccinateSuccinic acidME779298-C00042-117.0178
TaurineTaurineME779307-C00245-124.006
Tetradecanoic acidMyristic acidME779322-C06424-227.2012
Tetradecenoic acidTetradecenoic acidME779324-C08322-225.1856
ThiocysteineThiocysteineME779310-C01962-151.9835
UracilUracilME779272-C00106-111.0186
UrateUric acidME779278-C00366-167.0199
XanthineXanthineME779276-C00385-151.0252


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
4-Acetamidobutanoate4-Acetamidobutanoic acidME779376-C02946-146.0812
5-6-DihydrothymineDihydrothymineME779355-C00906-129.0662
5-Hydroxyisourate5-Hydroxyisouric acidME779354-C11821-185.0311
(5-L-Glutamyl)-L-glutaminegamma-GlutamylglutamineME779364-C05283-276.1189
5-OxoprolinePyroglutamic acidME779358-C01879-130.05
AcetylcholineAcetylcholineME779385-C01996-146.1176
acyl-C10:1 (O-Decenoyl-L-carnitine)CAR 10:1ME779396-CID57357170-314.232
acyl-C2 (acetyl-carnitine)CAR 2:0ME779388-C02571-204.123
acyl-C3 (propionyl-carnitine)CAR 3:0ME779389-C03017-218.1386
acyl-C4 (butanoyl-l-carnitine)CAR 4:0ME779390-C02862-232.1543
acyl-C5:1 (Tiglylcarnitine)CAR 5:1ME779392-HMDB02366-244.1543
acyl-C5 (isovalerylcarnitine)CAR 4:0;3MeME779391-C20826-246.17
acyl-C6 (hexanoyl-l-carnitine)CAR 6:0ME779393-HMDB00756-260.1855
acyl-C8:1 (octenoyl-l-carnitine)CAR 8:1ME779395-ac111-286.201
acyl-C8 (L-octanoylcarnitineCAR 8:0ME779394-HMDB00791-288.2166
AllantoateAllantoic acidME779353-C00499-177.0607
alpha-D-Glucosamine 1-phosphateGlucosamine 1-phosphateME779371-C06156-260.0528
BilirubinBilirubinME779397-C00486-585.2685
CadaverineCadaverineME779369-C01672-103.1235
CholineCholineME779386-C00114-104.1074
CreatineCreatineME779374-C00300-132.0769
CreatinineCreatinineME779375-C00791-114.0665
Cys-GlyCys-GlyME779360-C01419-179.0485
CytosineCytosineME779352-C00380-112.0508
D-GlucosamineGlucosamineME779372-C00329-180.0867
DimethylglycineDimethylglycineME779366-C01026-104.0712
EctoineEctoineME779383-C06231-143.0818
gamma-Glutamyl-gamma-aminobutyrate4-(Glutamylamino) butanoateME779363-C15767-233.1132
gamma-Glutamyl-Se-methylselenocysteinegamma-Glutamyl-Se-methylselenocysteineME779361-C05695-313.0338
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME779362-C03738-219.0975
GlutathioneGlutathioneME779357-C00051-308.0905
glycineGlycineME779340-C00037-76.04005
g-Oxalo-crotonate4-Oxalocrotonic acidME779381-C03453-159.0276
GuanidinoacetateGuanidoacetic acidME779378-C00581-118.0615
GuanineGuanineME779351-C00242-152.0556
L-AdrenalineEpinephrineME779382-C00788-184.0961
L-alanineAlanineME779334-C00041-90.05566
L-asparagineAsparagineME779335-C00152-133.0607
L-aspartateAspartic acidME779336-C00049-134.0449
L-CarnitineCarnitineME779387-C00318-162.1125
L-CitrullineCitrullineME779368-C00327-176.1031
L-cysteineCysteineME779337-C00097-122.0273
L-glutamateGlutamic acidME779338-C00025-148.0605
L-glutamineGlutamineME779339-C00064-147.0762
L-histidineHistidineME779341-C00135-156.0768
L-HomocysteineHomocysteineME779365-C00155-136.0428
L-leucine/isoleucineLeucineME779342-C00123-132.1019
L-lysineLysineME779343-C00047-147.1131
L-methionineMethionineME779344-C00073-150.0584
L-prolineProlineME779345-C00148-116.0711
L-serineSerineME779346-C00065-106.0505
L-threonineThreonineME779347-C00188-120.0657
L-tryptophanTryptophanME779348-C00078-205.0973
L-tyrosineTyrosineME779349-C00082-182.0811
L-valineValineME779350-C00183-118.0867
N-AcetylornithineN-AcetylornithineME779377-C00437-175.1076
NicotinamideNiacinamideME779356-C00153-123.0556
N-Methylethanolamine phosphateN-Methylethanolamine phosphateME779384-C01210-156.0417
OrnithineOrnithineME779367-C01602-133.0975
PhosphocreatinePhosphocreatineME779373-C02305-212.043
(R)-S-LactoylglutathioneS-LactoylglutathioneME779380-C03451-380.109
S-Glutathionyl-L-cysteineS-Glutathionyl-cysteineME779359-C05526-427.0939
SpermidineSpermidineME779370-C00315-146.1651
trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME779379-C01157-132.0656


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