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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
Pentanoate (valerate)Valeric acidME704476-C00803-101.0593
FumarateFumaric acidME704455-C00122-115.0023
SuccinateSuccinic acidME704454-C00042-117.0177
TaurineTaurineME704470-C00245-124.0059
5-OxoprolinePyroglutamic acidME704461-C01879-128.0340
ItaconateItaconic acidME704453-C00490-129.0177
Heptanoic acidHeptylic acidME704477-C17714-129.0908
OxaloacetateOxaloacetic acidME704452-C00036-130.9999
1-4-beta-D-Xylan-ME704467-C02352-131.0334
OrnithineOrnithineME704466-C01602-131.0811
L-aspartateAspartic acidME704423-C00049-132.0286
MalateMalic acidME704456-C00149-133.0127
Ethanolamine phosphatePhosphoethanolamineME704474-C00346-140.0107
Octanoic acid (caprylic acid)Caprylic acidME704478-C06423-143.1064
2-Oxoglutarate2-Oxoglutaric acidME704451-C00026-145.0131
2-Hydroxyglutarate/Citramalate2-Hydroxyglutaric acidME704457-C02630-147.0285
D-RiboseRiboseME704448-C00121-149.0447
D-ArabitolArabitolME704449-C01904-151.0599
Nonanoic acid (pelargonic acid)Pelargonic acidME704479-C01601-157.1222
PhosphoenolpyruvatePhosphoenolpyruvic acidME704444-C00074-166.9742
L-CysteateCysteic acidME704472-C00506-167.9961
D-Glyceraldehyde 3-phosphate/Glycerone phosphateGlyceraldehyde 3-phosphateME704441-C00118-168.9883
Decanoic acid (capric acid)Capric acidME704480-C01571-171.1379
DehydroascorbateL-Dehydroascorbic acidME704463-C05422-173.0080
AscorbateVitamin CME704462-C00072-175.0259
DiphosphatePyrophosphateME704437-C00013-176.9345
D-GlucoseGlucoseME704438-C00031-179.0549
MannitolMannitolME704447-C00392-181.0708
3-PhosphonooxypyruvatePhosphohydroxypyruvic acidME704464-C03232-182.9670
5-Hydroxyisourate5-Hydroxyisouric acidME704434-C11821-183.0127
2/3-Phospho-D-glycerate2-Phosphoglyceric acidME704443-C00631-184.9845
CitrateCitric acidME704450-C00158-191.0188
L-SelenomethionineSelenomethionineME704471-C05335-195.9914
Dodecanoic acid (lauric acid)Lauric acidME704481-C02679-199.1698
PhosphocreatinePhosphocreatineME704469-C02305-210.0279
Tetradecenoic acid (myristoleic acid)Myristoleic acidME704484-C08322-225.1855
Tetradecanoic acid (myristic acid)Myristic acidME704482-C06424-227.2011
alpha-D-Ribose 1-phosphateRibose 1-phosphateME704459-C00620-229.0115
Hexadecenoic acid (Palmitoleic acid)Palmitoleic acidME704485-C08362-253.2168
Hexadecanoic acid (palmitic acid)Palmitic acidME704483-C00249-255.2325
D-Glucose 6-phosphateGlucose 6-phosphateME704439-C02965-259.0221
1-3-Bisphosphoglycerate3-Phospho-D-glyceroyl dihydrogen phosphateME704442-C00236-264.9521
6-Phospho-D-gluconate6-Phosphogluconic acidME704458-C00345-275.0169
a-Linolenic acid (Octadecatrienoic acid)Octadecatrienoic acidME704488-C06427-277.2168
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)Linoleic acidME704487-C01595-279.2325
Octadecenoic acid (Oleic acid)Oleic acidME704486-C00712-281.2481
Eicosapentaenoic acidEicosapentaenoic acidME704491-C06428-301.2169
Arachidonic acid (Eicosatetraenoic acid)Eicosatetraenoic acidME704489-C00219-303.2326
Dihomo-gamma-linolenic acid ((8Z-11Z-14Z)-Icosatri...Dihomo-gamma-linolenic acidME704492-C03242-305.2481
CMPCMPME704430-C00055-322.0443
UMPUMPME704432-C00105-323.0283
Docosahexaenoic acidDocosahexaenoic acidME704490-C06429-327.2327
Docosapentaenoic acid ((7Z-10Z-13Z-16Z-19Z)-Docosa...DPAME704493-C16513-329.2484
1D-myo-Inositol 1-4-bisphosphate-ME704473-C01220-338.9884
D-Fructose 1-6-bisphosphateFructose 1,6-bisphosphateME704440-C00354-338.9884
IMPIMPME704433-C00130-347.0393
GMPGMPME704427-C00144-362.0507
CDPCDPME704429-C00112-402.0106
ADPADPME704425-C00008-426.0220
GDPGDPME704426-C00035-442.0165
5-10-Methenyltetrahydrofolate5,10-Methenyl-THFME704465-C00445-455.1561
CTPCTPME704428-C00063-481.9821
UTPUTPME704431-C00075-482.9609
ATPATPME704424-C00002-505.9850
ADP-D-riboseADP-riboseME704435-C01882-558.0638
UDP-N-acetyl-D-glucosamineUDP-N-acetylglucosamineME704468-C00043-606.0739
Glutathione disulfideOxidized glutathioneME704460-C00127-611.1445
PyruvatePyruvic acidME704445-C00022-87.00715
Butanoic/Butyric acidButyric acidME704475-C00246-87.0436
LactateLactic acidME704446-C01432-89.0228
PhosphatePhosphoric acidME704436-C00009-96.9680


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
CholineCholineME704525-C00114-104.1074
L-serineSerineME704503-C00065-106.0501
L-prolineProlineME704502-C00148-116.0709
GuanidinoacetateGuanidoacetic acidME704515-C00581-118.0614
IndoleIndoleME704518-C00463-118.0654
L-valineValineME704507-C00183-118.0865
L-threonineThreonineME704504-C00188-120.0656
NicotinamideNiacinamideME704510-C00153-123.0555
CreatineCreatineME704514-C00300-132.0769
L-leucineLeucineME704499-C00123-132.1018
AcetylcholineAcetylcholineME704524-C01996-146.1173
SpermidineSpermidineME704512-C00315-146.1650
L-glutamineGlutamineME704497-C00064-147.0762
L-lysineLysineME704500-C00047-147.1125
L-glutamateGlutamic acidME704496-C00025-148.0604
L-histidineHistidineME704498-C00135-156.0764
Indole-3-acetaldehydeIndoleacetaldehydeME704519-C00637-160.0754
L-CarnitineCarnitineME704527-C00318-162.1122
L-phenylalaninePhenylalanineME704501-C00079-166.0859
L-arginineArginineME704495-C00062-175.1190
SerotoninSerotoninME704521-C00780-177.1018
L-tyrosineTyrosineME704506-C00082-182.0809
L-AdrenalineEpinephrineME704520-C00788-184.0949
SpermineSpermineME704513-C00750-203.2227
AcetylcarnitineCAR 2:0ME704541-HMDB0000201-204.1229
L-tryptophanTryptophanME704505-C00078-205.0970
propionyl-carnitine (acyl-C3)CAR 3:0ME704528-C03017-218.1385
PantothenatePantothenic acidME704516-C00864-220.1175
butanoyl-l-carnitine (acyl-C4)CAR 4:0ME704529-C02862-232.1542
CytidineCytidineME704509-C00475-244.0954
IsovalerylcarnitineCAR 4:0;3MeME704542-HMDB0000688-246.1698
acyl-C4-OH (Hydroxybutyrylcarnitine)CAR 4:0;OHME704530-HMDB13127-248.1488
HexenoylcarnitineCAR 6:1ME704543-HMDB0013161-258.1697
HexanoylcarnitineCAR 6:0ME704544-HMDB0000705-260.1855
hexanoyl-L-carnitine (acyl-C6)CAR 6:0ME704531-HMDB00756-260.1855
PantetheinePantetheineME704517-C00831-279.1414
SphingosineSphingosineME704522-C00319-300.2891
Dimethylheptanoyl carnitineCAR 7:0;2Me,6MeME704545-HMDB0006320-302.2322
PimelylcarnitineCAR DC7:0ME704546-HMDB0013328-304.1752
Hydroxyoctanoyl carnitineCAR 8:0;OHME704547-HMDB0061634-304.211
GlutathioneGlutathioneME704511-C00051-308.0901
DecanoylcarnitineCAR 10:0ME704548-HMDB0000651-316.2478
Hydroxynonanoyl carnitineCAR 9:0;OHME704549-HMDB0061635-318.2267
Dimethylnonanoyl carnitineCAR 11:0ME704550-HMDB0006202-330.2632
Hydroxydecanoyl carnitineCAR 10:0;OHME704551-HMDB0061636-332.2427
O-dodecanoyl-carnitine (acyl-C12)CAR 12:0ME704532-HMDB02250-344.2788
AMPAMPME704508-C00020-348.0695
Hydroxydodecanoyl carnitineCAR 12:0;OHME704552-HMDB0061638-360.2733
TetradecenoylcarnitineCAR 14:1ME704553-HMDB0062588-370.2946
Tetradecenoyl Carnitine (acyl-C14:1)CAR 14:1ME704534-HMDB13329-370.2946
O-tetradecanoyl-L-carnitine (acyl-C14)CAR 14:0ME704533-HMDB05066-372.3102
TetradecanoylcarnitineCAR 14:0ME704554-HMDB0005066-372.3103
Sphingosine 1-phosphateSphingosine 1-phosphateME704523-C06124-380.2552
Sphinganine 1-phosphateSphinganine 1-phosphateME704526-C01120-382.2708
HydroxytetradecenoylcarnitineCAR 14:1;OHME704555-HMDB0013330-386.2892
PentadecanoylcarnitineCAR 15:0ME704556-HMDB0062517-386.3256
Hydroxytetradecanoyl carnitineCAR 14:0;OHME704557-HMDB0061640-388.3046
Hexadecenoyl-carnitine (acyl-C16:1)CAR 16:1ME704536-HMDB06317-398.3258
L-Palmitoylcarnitine (acyl-C16)CAR 16:0ME704535-C02990-400.3411
Hydroxyhexadecanoyl carnitineCAR 16:0;OHME704558-HMDB0061642-416.3359
acyl-C18:2 (Linoleoyl-CoA)Linoleoyl-CoAME704538-HMDB01064-424.3410
O-octadecenoyl-L-carnitine (acyl-C18:1)CAR 18:1ME704537-HMDB06351-426.3567
acyl-C18:2-OHCAR 18:2;OHME704539-ac123-440.3368
acyl-C20:4CAR 20:4ME704540-ac125-448.3410
L-alanineAlanineME704494-C00041-90.0556


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