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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
2-Deoxy-alpha-D-glucoside-ME461342-C03573-164.0679
2-Oxo-7-methylthioheptanoic acid2-Oxo-7-methylthioheptanoic acidME461345-C17220-191.0760
9-Oxononanoic acid9-Oxo-nonanoic acidME461344-C16322-173.1170
acetyl-carnitine (acyl-C2)CAR 2:0ME461336-C02571-204.1227
AcetylcholineAcetylcholineME461333-C01996-146.1174
acyl-C4-OH (Hydroxybutyrylcarnitine)CAR 4:0;OHME461339-HMDB13127-248.1486
AdenosineAdenosineME461309-C00212-268.1031
AMPAMPME461308-C00020-348.0693
butanoyl-l-carnitine (acyl-C4)CAR 4:0ME461338-C02862-232.1538
CadaverineCadaverineME461320-C01672-103.1233
CholineCholineME461334-C00114-104.1074
CreatineCreatineME461325-C00300-132.0767
CreatinineCreatinineME461326-C00791-114.0664
CytosineCytosineME461310-C00380-112.0508
D-GlucosamineGlucosamineME461324-C00329-180.0864
GlutathioneGlutathioneME461316-C00051-308.0902
HypoxanthineHypoxanthineME461312-C00262-137.0457
IMPIMPME461311-C00130-349.0533
IndoleIndoleME461330-C00463-118.0653
Indole-3-acetateIndoleacetic acidME461331-C00954-176.0703
L-alanineAlanineME461290-C00041-90.0555
L-arginineArginineME461291-C00062-175.1188
L-asparagineAsparagineME461292-C00152-133.0607
L-aspartateAspartic acidME461293-C00049-134.0448
L-CarnitineCarnitineME461335-C00318-162.1123
L-CitrullineCitrullineME461319-C00327-176.1027
L-cysteineCysteineME461294-C00097-122.0272
L-glutamateGlutamic acidME461295-C00025-148.0603
L-glutamineGlutamineME461296-C00064-147.0763
L-histidineHistidineME461297-C00135-156.0766
L-leucineLeucineME461298-C00123-132.1019
L-lysineLysineME461299-C00047-147.1126
L-methionineMethionineME461300-C00073-150.0583
L-Methionine S-oxideMethionine sulfoxideME461329-C02989-166.0531
L-phenylalaninePhenylalanineME461301-C00079-166.0861
L-prolineProlineME461302-C00148-116.0708
L-serineSerineME461303-C00065-106.0502
L-threonineThreonineME461304-C00188-120.0657
L-tryptophanTryptophanME461305-C00078-205.0969
L-tyrosineTyrosineME461306-C00082-182.0797
L-valineValineME461307-C00183-118.0864
MethylenediureaMethylenediureaME461341-C06381-133.0735
N-AcetylornithineN-AcetylornithineME461327-C00437-175.1075
N-Acyl-D-mannosaminolactone-ME461343-C03792-205.0564
NicotinamideNiacinamideME461314-C00153-123.0554
OrnithineOrnithineME461318-C01602-133.0971
Propionic/Propanoic acidPropionic acidME461340-C00163-75.0448
propionyl-carnitine (acyl-C3)CAR 3:0ME461337-C03017-218.1383
PutrescinePutrescineME461323-C00134-89.1079
S-Adenosyl-L-methionineS-AdenosylmethionineME461317-C00019-399.1433
SpermidineSpermidineME461321-C00315-146.1650
SpermineSpermineME461322-C00750-203.2227
SphingosineSphingosineME461332-C00319-300.2889
TaurineTaurineME461328-C00245-126.0220
ThymineThymineME461315-C00178-127.0503
UrateUric acidME461313-C00366-169.0354


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
2/3-Phospho-D-glycerate2-Phosphoglyceric acidME461364-C00631-184.9846
2-Methyleneglutarate-ME461411-C02930-143.0336
2-Oxoglutarate2-Oxoglutaric acidME461371-C00026-145.0131
3',5'-Cyclic IMP3',5' cyclic IMPME461357-C00943-329.0299
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione-ME461380-C04287-159.0288
5-OxoprolinePyroglutamic acidME461376-C01879-128.0339
6-Pyruvoyltetrahydropterin-ME461412-C03684-236.0781
AdenineAdenineME461348-C00147-134.0460
ADPADPME461347-C00008-426.0217
Adrenic acid (7,10,13,16-Docosatetraenoic acid)Adrenic acidME461398-C16527-331.2639
a-Linolenic acid (Octadecatrienoic acid)Octadecatrienoic acidME461396-C06427-277.2168
Arachidonic acid (Eicosatetraenoic acid)Eicosatetraenoic acidME461397-C00219-303.2325
AscorbateVitamin CME461377-C00072-175.0240
ATPATPME461346-C00002-505.9875
CatechinCatechinME461415-C17590-289.0675
CatecholPyrocatecholME461414-C00090-109.0281
CholateCholic acidME461401-C00695-407.2815
Cholesterol sulfateCholesterol sulfateME461409-C18043-465.3054
CitrateCitric acidME461370-C00158-191.0186
CytidineCytidineME461351-C00475-242.0782
Decanoic acid (capric acid)Capric acidME461387-C01571-171.1379
D-Fructose 1-6-bisphosphateFructose 1,6-bisphosphateME461362-C00354-338.9883
D-glucono-1,5-lactoneGluconolactoneME461413-C00198-177.0396
D-GlucoseGlucoseME461360-C00031-179.0552
D-Glucose 6-phosphateGlucose 6-phosphateME461361-C02965-259.0217
D-Glyceraldehyde 3-phosphate/Glycerone phosphateGlyceraldehyde 3-phosphateME461363-C00118-168.9895
Dihomo-gamma-linolenic acid ((8Z-11Z-14Z)-Icosatri...Dihomo-gamma-linolenic acidME461399-C03242-305.2482
DiphosphatePyrophosphateME461359-C00013-176.9348
Docosapentaenoic acid ((7Z-10Z-13Z-16Z-19Z)-Docosa...DPAME461400-C16513-329.2482
Dodecanoic acid (lauric acid)Lauric acidME461388-C02679-199.1693
D-Ribitol 5-phosphateD-Ribitol 5-phosphateME461416-C01068-231.0273
D-RiboseRiboseME461369-C00121-149.0446
Ethanolamine phosphatePhosphoethanolamineME461382-C00346-140.0105
FumarateFumaric acidME461373-C00122-115.0032
GDPGDPME461350-C00035-442.0164
Glucosinolate-ME461417-C17260-316.9843
Glycerol 3-phosphatesn-Glycero-3-phosphateME461381-C00093-171.0052
GlycochenodeoxycholateGlycochenodeoxycholic acidME461402-C05466-448.3064
GlycocholateGlycocholic acidME461403-C01921-464.3009
GTPGTPME461349-C00044-521.9828
Heptanoic acidHeptylic acidME461384-C17714-129.0907
Hexadecanoic acid (palmitic acid)Palmitic acidME461390-C00249-255.2324
Hexadecenoic acid (Palmitoleic acid)Palmitoleic acidME461393-C08362-253.2168
Hexanoic acid (caproate)Caproic acidME461383-C01585-115.0750
IDPIDPME461354-C00104-427.0068
InosineInosineME461355-C00294-267.0724
ItaconateItaconic acidME461375-C00490-129.0180
LactateLactic acidME461366-C01432-89.0228
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)Linoleic acidME461395-C01595-279.2325
MalateMalic acidME461374-C00149-133.0130
MaltoseMaltoseME461367-C00208-341.1086
MannitolMannitolME461368-C00392-181.0708
Nonanoic acid (pelargonic acid)Pelargonic acidME461386-C01601-157.1221
Octadecanoic acid (stearic acid)Stearic acidME461391-C01530-283.2638
Octadecenoic acid (Oleic acid)Oleic acidME461394-C00712-281.2481
Octanoic acid (caprylic acid)Caprylic acidME461385-C06423-143.1064
PentobarbitalPentobarbitalME461410-C07422-225.1236
PhosphocreatinePhosphocreatineME461379-C02305-210.0277
Prostaglandin D2/Thromboxane A2 (isobars)-ME461406-C00696-351.2201
Prostaglandin D3 (isobars)PGD3ME461407-C13802-349.2040
Prostaglandin G2PGG2ME461408-C05956-367.2140
PyruvatePyruvic acidME461365-C00022-87.0072
SuccinateSuccinic acidME461372-C00042-117.0178
TaurocholateTaurocholic acidME461405-C05122-514.2836
TaurodeoxycholateTaurodeoxycholic acidME461404-C05463-498.2890
Tetradecanoic acid (myristic acid)Myristic acidME461389-C06424-227.2008
Tetradecenoic acid (myristoleic acid)Myristoleic acidME461392-C08322-225.1852
UDPUDPME461353-C00015-402.9943
UDP-glucoseUDP-glucoseME461358-C00029-565.0470
UDP-N-acetyl-D-glucosamineUDP-N-acetylglucosamineME461378-C00043-606.0737
UTPUTPME461352-C00075-482.9605
XanthineXanthineME461356-C00385-151.0250


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