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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 phosphateME640190-C00236-264.952057
1-4-beta-D-Xylan-ME640215-C02352-131.035004
2/3-Phospho-D-glycerate2-Phosphoglyceric acidME640191-C00631-184.985474
2-Hydroxyglutarate/Citramalate2-Hydroxyglutaric acidME640203-C02630-147.029892
2-Oxoglutarate2-Oxoglutaric acidME640199-C00026-145.014221
4-Pyridoxate4-Pyridoxic acidME640180-C00847-182.044098
5-OxoprolinePyroglutamic acidME640210-C01879-128.035355
5-Phospho-alpha-D-ribose 1-diphosphatePhosphoribosyl pyrophosphateME640208-C00119-388.944611
6-Phospho-D-gluconate6-Phosphogluconic acidME640204-C00345-275.017426
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaeno...DPAME640242-C16513-329.248749
(8Z-11Z-14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME640241-C03242-305.248688
ADPADPME640168-C00008-426.022217
a-Linolenic acid (Octadecatrienoic acid)Octadecatrienoic acidME640237-C06427-277.217316
alpha-D-Ribose 1-phosphateRibose 1-phosphateME640207-C00620-229.011887
Arachidonic acid (Eicosatetraenoic acid)Eicosatetraenoic acidME640238-C00219-303.233002
AscorbateVitamin CME640211-C00072-175.024841
ATPATPME640167-C00002-505.988495
CDPCDPME640173-C00112-402.010925
CitrateCitric acidME640198-C00158-191.019745
CMP-N-acetylneuraminateCMP-N-acetylneuraminic acidME640217-C00128-613.139954
CTPCTPME640172-C00063-481.977295
D-ArabitolArabitolME640197-C01904-151.061401
Decanoic acid (caprate)Capric acidME640228-C01571-171.139084
DehydroascorbateL-Dehydroascorbic acidME640212-C05422-173.009109
D-Erythrose 4-phosphateErythrose 4-phosphateME640205-C00279-199.001221
D-Fructose 1-6-bisphosphateFructose 1,6-bisphosphateME640188-C00354-338.988739
D-GlucoseGlucoseME640186-C00031-179.056137
D-Glucose 6-phosphateGlucose 6-phosphateME640187-C02965-259.022461
D-Glyceraldehyde 3-phosphate/Glycerone phosphateGlyceraldehyde 3-phosphateME640189-C00118-168.990387
DimethylglycineDimethylglycineME640213-C01026-102.056068
DiphosphatePyrophosphateME640185-C00013-176.935989
Docosahexaenoic acidDocosahexaenoic acidME640239-C06429-327.233032
Dodecanoic acid (lauric acid)Lauric acidME640229-C02679-199.170395
D-RiboseRiboseME640196-C00121-149.045639
Eicosapentaenoic acidEicosapentaenoic acidME640240-C06428-301.217377
Flavin mononucleotideFMNME640182-C00061-455.098206
FumarateFumaric acidME640201-C00122-115.003693
GDPGDPME640170-C00035-442.017212
GlutathioneGlutathioneME640209-C00051-306.07666
Glycerol 3-phosphatesn-Glycero-3-phosphateME640223-C00093-171.006409
GTPGTPME640169-C00044-521.983093
GuanosineGuanosineME640171-C00387-282.084045
Heptanoic acidHeptylic acidME640225-C17714-129.092102
Hexadecanoic acid (palmitic acid)Palmitic acidME640231-C00249-255.232925
Hexadecenoic acid (Palmitoleic acid)Palmitoleic acidME640234-C08362-253.2173
Hexanoic acid (caproate)Caproic acidME640224-C01585-115.076492
Hydroxyindole-acetylglycineHydroxyindoleacetylglycineME640222-C05832-247.072281
InosineInosineME640179-C00294-267.073151
ITPITPME640178-C00081-506.972076
LactateLactic acidME640194-C01432-89.024414
L-CysteateCysteic acidME640221-C00506-167.997086
L-histidineHistidineME640165-C00135-154.0622
L-HomocysteineHomocysteineME640244-C00155-134.024887
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)Linoleic acidME640236-C01595-279.232941
L-serineSerineME640166-C00065-104.0353
MalateMalic acidME640202-C00149-133.014252
MannitolMannitolME640195-C00392-181.071762
N-AcetylneuraminateN-Acetylneuraminic acidME640214-C00270-308.098785
NADP+NADPME640183-C00006-742.068359
Nonanoic acid (pelargonate)Pelargonic acidME640227-C01601-157.123474
Octadecanoic acid (stearic acid)Stearic acidME640232-C01530-283.264252
Octadecenoic acid (Oleic acid)Oleic acidME640235-C00712-281.248566
Octanoic acid (caprylate)Caprylic acidME640226-C06423-143.107742
PantothenatePantothenic acidME640220-C00864-218.103409
PhosphatePhosphoric acidME640184-C00009-96.969627
PhosphocreatinePhosphocreatineME640218-C02305-210.028549
PhosphoenolpyruvatePhosphoenolpyruvic acidME640192-C00074-166.975113
PyruvatePyruvic acidME640193-C00022-87.008781
S-Adenosyl-L-homocysteineS-AdenosylhomocysteineME640243-C00021-383.113159
Sedoheptulose 1-phosphateSedoheptulose 1-phosphateME640206-C06222-289.033081
SuccinateSuccinic acidME640200-C00042-117.019341
Tetradecanoic acid (myristic acid)Myristic acidME640230-C06424-227.20166
Tetradecenoic acid (myristoleic acid)Myristoleic acidME640233-C08322-225.186035
trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME640219-C01157-130.05101
UDPUDPME640175-C00015-402.998413
UDP-glucoseUDP-glucoseME640181-C00029-565.047974
UDP-N-acetyl-D-glucosamineUDP-N-acetylglucosamineME640216-C00043-606.074402
UMPUMPME640176-C00105-323.028748
UracilUracilME640177-C00106-111.020027
UTPUTPME640174-C00075-482.960938


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
2-Aminomuconate2-Aminomuconic acidME640297-C02220-158.044815
3-Methyleneoxindole3-MethyleneoxindoleME640292-C02796-146.060059
5-Methylthioadenosine5'-MethylthioadenosineME640310-C00170-298.096802
acetyl-carnitine (acyl-C2)CAR 2:0ME640302-C02571-204.123032
AcetylcholineAcetylcholineME640299-C01996-146.117615
AdenineAdenineME640264-C00147-136.061813
AdenosineAdenosineME640263-C00212-268.104034
AllantoateAllantoic acidME640270-C00499-177.061554
AMPAMPME640261-C00020-348.070312
butanoyl-l-carnitine (acyl-C4)CAR 4:0ME640304-C02862-232.154312
CadaverineCadaverineME640282-C01672-103.123146
CholineCholineME640300-C00114-104.107155
CMPCMPME640267-C00055-324.059174
CreatineCreatineME640287-C00300-132.076874
CreatinineCreatinineME640288-C00791-114.066322
Cys-GlyCys-GlyME640278-C01419-179.048584
CytidineCytidineME640268-C00475-244.092896
CytosineCytosineME640269-C00380-112.050751
dAMPdAMPME640262-C00360-332.077576
D-Glucono-1-5-lactone 6-phosphate6-Phosphonoglucono-D-lactoneME640276-C01236-259.021362
D-RhamnoseRhamnoseME640275-C01684-165.076004
FolateFolic acidME640280-C00504-442.147339
gamma-L-Glutamyl-L-cysteinegamma-GlutamylcysteineME640279-C00669-251.069794
Glutathione disulfideOxidized glutathioneME640277-C00127-613.15979
GMPGMPME640265-C00144-364.065338
g-Oxalo-crotonate4-Oxalocrotonic acidME640296-C03453-159.028061
GuanineGuanineME640266-C00242-152.056732
Hexadecenoyl-carnitine (acyl-C16:1)CAR 16:1ME640307-HMDB06317-398.327179
HomocarnosineHomocarnosineME640286-C00884-241.131165
Indole-3-acetaldehydeIndoleacetaldehydeME640293-C00637-160.075684
Indole-3-acetateIndoleacetic acidME640294-C00954-176.070587
IndolepyruvateIndolepyruvateME640295-C00331-204.063126
L-alanineAlanineME640245-C00041-90.0551
L-arginineArginineME640246-C00062-175.1189
L-asparagineAsparagineME640247-C00152-133.0602
L-aspartateAspartic acidME640248-C00049-134.0449
L-CarnitineCarnitineME640301-C00318-162.112503
L-CitrullineCitrullineME640281-C00327-176.102997
L-cysteineCysteineME640249-C00097-122.0272
L-glutamateGlutamic acidME640250-C00025-148.0605
L-glutamineGlutamineME640251-C00064-147.0764
L-leucine/isoleucineLeucine/IsoleucineME640252-C00123-132.1020
L-lysineLysineME640253-C00047-147.1128
L-methionineMethionineME640254-C00073-150.0583
L-Methionine S-oxideMethionine sulfoxideME640291-C02989-166.053177
L-Palmitoylcarnitine (acyl-C16)CAR 16:0ME640306-C02990-400.342133
L-phenylalaninePhenylalanineME640255-C00079-166.0856
L-prolineProlineME640256-C00148-116.0707
L-threonineThreonineME640257-C00188-120.0657
L-tryptophanTryptophanME640258-C00078-205.0972
L-tyrosineTyrosineME640259-C00082-182.0810
L-valineValineME640260-C00183-118.0864
N-AcetylornithineN-AcetylornithineME640289-C00437-175.107681
NAD+NADME640274-C00003-664.116943
NicotinamideNiacinamideME640273-C00153-123.055412
O-octadecenoyl-L-carnitine (acyl-C18:1)CAR 18:1ME640308-HMDB06351-426.358093
O-tetradecanoyl-L-carnitine (acyl-C14)CAR 14:0ME640305-HMDB05066-372.311005
propionyl-carnitine (acyl-C3)CAR 3:0ME640303-C03017-218.138687
PutrescinePutrescineME640283-C00134-89.107437
PyridoxalPyridoxalME640271-C00250-168.065201
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME640272-C00647-249.061249
S-Adenosyl-L-methionineS-AdenosylmethionineME640309-C00019-399.144409
SpermidineSpermidineME640284-C00315-146.165207
SpermineSpermineME640285-C00750-203.223053
SphingosineSphingosineME640298-C00319-300.289673
TaurineTaurineME640290-C00245-126.022018


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