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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
4-Acetamidobutanoate4-Acetamidobutanoic acidME810828-C02946-146.0812
5-6-DihydrouracilDihydrouracilME810832-C00429-115.0503
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME810837-C05635-192.0665
5-Hydroxyisourate5-Hydroxyisouric acidME810801-C11821-185.032
(5-L-Glutamyl)-L-glutaminegamma-GlutamylglutamineME810810-C05283-276.1188
5-Methylthioadenosine5'-MethylthioadenosineME810817-C00170-298.0966
AcetylcarnitineCAR 2:0ME810893-HMDB0000201-204.123
AdenineAdenineME810789-C00147-136.0618
AdenosineAdenosineME810788-C00212-268.1039
ADPADPME810786-C00008-428.0369
AllantoateAllantoic acidME810800-C00499-177.0624
alpha-D-Glucosamine 1-phosphateGlucosamine 1-phosphateME810822-C06156-260.053
Alpha-linolenyl carnitine-ME810886-HMDB0006319-422.3258
AMPAMPME810787-C00020-348.0703
Anthranilate2-Aminobenzoic acidME810843-C00108-138.0549
Arachidyl carnitineCAR 20:0ME810891-HMDB0006460-456.4044
Asymmetric dimethyl arginineDimethylarginineME810824-C03626-203.1502
ButyrylcarnitineCAR 4:0ME810856-HMDB0002013-232.1542
CarnosineCarnosineME810825-C00386-227.1142
CDP-cholineCDP-cholineME810847-C00307-489.1131
CholesterolCholesterolME810895-C00187-387.3583
CholineCholineME810849-C00114-104.1072
CreatineCreatineME810826-C00300-132.0768
CreatinineCreatinineME810827-C00791-114.0664
Cys-GlyCys-GlyME810806-C01419-179.0475
CytosineCytosineME810792-C00380-112.0507
D-4--Phosphopantothenate(R)-4'-Phosphopantothenic acidME810835-C03492-300.0822
DecanoylcarnitineCAR 10:0ME810869-HMDB0000651-316.2481
DiethanolamineDiethanolamineME810845-C06772-106.0864
DimethylglycineDimethylglycineME810812-C01026-104.0708
Docosapentaenoyl carnitineCAR 22:5ME810892-HMDB0006321-474.3487
DodecanedioylcarnitineCAR DC12:0ME810871-HMDB0013327-374.2536
DodecanoylcarnitineCAR 12:0ME810872-HMDB0002250-344.2798
DodecenoylcarnitineCAR 12:1ME810870-HMDB0013326-342.2638
gamma-Glutamyl-Se-methylselenocysteinegamma-Glutamyl-Se-methylselenocysteineME810808-C05695-313.0359
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME810809-C03738-219.0983
gamma-L-Glutamyl-L-cysteinegamma-GlutamylcysteineME810807-C00669-251.0697
glycineGlycineME810772-C00037-76.03932
GuanidinoacetateGuanidoacetic acidME810829-C00581-118.0613
GuanineGuanineME810791-C00242-152.0562
GuanosineGuanosineME810790-C00387-284.099
Heptadecanoyl carnitineCAR 17:0ME810885-HMDB0006210-414.3578
HexadecadienoylcarnitineCAR 16:2ME810880-HMDB0013334-396.3109
Hexadecenoyl carnitineCAR 16:0ME810881-HMDB0006317-398.3266
HexanoylcarnitineCAR 6:0ME810862-HMDB0000705-260.1855
Hydroxydodecanoyl carnitineCAR 12:0;OHME810873-HMDB0061638-360.2744
Hydroxyhexadecanoyl carnitineCAR 16:0;OHME810884-HMDB0061642-416.3364
HydroxyhexadecenoylcarnitineCAR 16:1;OHME810882-HMDB0013333-414.3213
Hydroxyhexanoyl carnitineCAR 6:0;OHME810864-HMDB0061633-290.1953
Hydroxyisovaleroyl carnitineCAR 4:0;OH,MeME810860-HMDB0062555-262.1649
HydroxyoctadecenoylcarnitineCAR 18:1;OHME810889-HMDB0013339-442.3524
Hydroxyoctanoyl carnitineCAR 8:0;OHME810867-HMDB0061634-304.2119
Hydroxypentadecanoyl carnitine-ME810879-HMDB0061641-402.3133
HydroxypropionylcarnitineCAR 3:0;OHME810854-HMDB0013125-234.1337
Hydroxytetradecanoyl carnitineCAR 14:0;OHME810877-HMDB0061640-388.3055
HydroxytetradecenoylcarnitineCAR 14:1;OHME810875-HMDB0013330-386.2899
HypoxanthineHypoxanthineME810798-C00262-137.0459
IDPIDPME810796-C00104-429.0277
IMPIMPME810797-C00130-349.0545
IndoleIndoleME810838-C00463-118.0651
Indole-3-acetateIndoleacetic acidME810839-C00954-176.0733
IndoxylIndoxylME810840-C05658-134.0601
isobutyrylcarnitineCAR 3:0;2MeME810857-HMDB0062556-233.1577
IsovalerylcarnitineCAR 4:0;3MeME810859-HMDB0000688-246.17
Kynurenic acidKynurenic acidME810842-C01717-190.0502
KynurenineKynurenineME810841-C00328-209.0918
L-AdrenalineEpinephrineME810844-C00788-184.096
L-alanineAlanineME810765-C00041-90.0551
L-arginineArginineME810766-C00062-175.1189
L-asparagineAsparagineME810767-C00152-133.0606
L-aspartateAspartic acidME810768-C00049-134.0449
L-CarnitineCarnitineME810850-C00318-162.1125
L-CitrullineCitrullineME810816-C00327-176.1031
L-cysteineCysteineME810769-C00097-122.0269
L-cystineCystineME810785-C00491-241.0275
L-glutamateGlutamic acidME810770-C00025-148.0605
L-glutamineGlutamineME810771-C00064-147.0764
L-histidineHistidineME810773-C00135-156.0768
L-HomocysteineHomocysteineME810811-C00155-137.0458
Linoleyl carnitineCAR 18:2ME810887-HMDB0006469-424.3418
L-isoleucineIsoleucineME810775-C00407-132.102
L-leucineLeucineME810774-C00123-132.102
L-lysineLysineME810776-C00047-147.1128
L-methionineMethionineME810777-C00073-150.0571
L-Methionine S-oxideMethionine sulfoxideME810836-C02989-166.0521
L-phenylalaninePhenylalanineME810778-C00079-166.0863
L-prolineProlineME810779-C00148-116.0708
L-serineSerineME810780-C00065-106.05
L-threonineThreonineME810781-C00188-120.0657
L-tryptophanTryptophanME810782-C00078-205.0971
L-tyrosineTyrosineME810783-C00082-182.0811
L-valineValineME810784-C00183-118.0864
MalonylcarnitineCAR DC3:0ME810852-HMDB0062592-248.1129
MethylglutarylcarnitineCAR DC5:0;3MeME810861-HMDB0000552-290.1597
MethylmalonylcarnitineCAR DC3:0;2MeME810855-HMDB0013133-262.1314
MevalonateMevalonic acidME810894-C00448-383.1336
N1-AcetylspermidineN1-AcetylspermidineME810821-C00612-188.1757
N4-(Acetyl-beta-D-glucosaminyl)asparagineAspartylglycosamineME810902-C04540-336.1458
N6-Methyl-L-lysineN(6)-MethyllysineME810898-C02728-161.1303
N6-N6-N6-Trimethyl-L-lysineN-6-TrimethyllysineME810904-C03793-189.1606
N-acetyl-D-glucosamineN-AcetylglucosamineME810823-C00140-222.0972
N-Acetyl-L-aspartateN-Acetylaspartic acidME810903-C01042-176.0555
N-Acetyl-leucyl-leucineN-Acetyl-leucyl-leucineME810897-C11333-287.1972
N-Acyl-D-glutamate-ME810900-C06379-175.0479
N-Amidino-L-aspartateGuanidinosuccinic acidME810899-C03139-176.068
N-Carbamoyl-L-aspartateCarbamoylaspartateME810905-C00438-177.051
N-Carbamyl-L-glutamateCarglumic acidME810901-C05829-191.0671
NicotinamideNiacinamideME810804-C00153-123.0554
Nicotinic acidNicotinic acidME810805-C00253-124.0401
NonanoylcarnitineCAR 9:0ME810868-HMDB0013288-302.2325
OctadecenylcarnitineCAR 18:1ME810888-HMDB0013338-426.3578
OctanoylcarnitineCAR 8:0ME810866-HMDB0000791-288.2169
OctenoylcarnitineCAR 8:1ME810865-HMDB0013324-286.2011
OrnithineOrnithineME810815-C01602-133.0973
PalmitoylcarnitineCAR 16:0ME810883-HMDB0000222-400.3423
PantetheinePantetheineME810833-C00831-279.1355
Pantetheine 4--phosphatePantetheine 4'-phosphateME810834-C01134-359.1016
PantothenolPantothenolME810831-C00864-220.118
PentadecanoylcarnitineCAR 15:0ME810878-HMDB0062517-386.3264
PimelylcarnitineCAR DC7:0ME810863-HMDB0013328-304.1754
Propanoyl-carnitineCAR 3:0ME810853-HMDB0062514-218.1387
PropenoylcarnitineCAR 3:1ME810851-HMDB0013124-216.123
PutrescinePutrescineME810818-C00134-89.1075
PyridoxalPyridoxalME810802-C00250-168.0651
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME810803-C00647-249.0632
RiboflavinRiboflavinME810896-C00255-377.1461
S-Adenosyl-L-homocysteineS-AdenosylhomocysteineME810813-C00021-385.1289
S-Adenosyl-L-methionineS-AdenosylmethionineME810814-C00019-399.1445
SpermidineSpermidineME810819-C00315-146.1652
SpermineSpermineME810820-C00750-203.223
SphingosineSphingosineME810848-C00319-300.2897
StearoylcarnitineCAR 18:0ME810890-HMDB0000848-428.3733
TetradecanoylcarnitineCAR 14:0ME810876-HMDB0005066-372.3112
TetradecenoylcarnitineCAR 14:1ME810874-HMDB0062588-370.2945
ThymidineThymidineME810793-C00214-243.1002
ThymineThymineME810794-C00178-127.0503
TiglylcarnitineCAR 4:1;2MeME810858-HMDB02366-244.1543
trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME810830-C01157-132.0656
TriethanolamineTriethanolamineME810846-C06771-150.1125
UracilUracilME810795-C00106-113.0347
XanthineXanthineME810799-C00385-153.0405


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
10-Formyldihydrofolate-ME810970-C03204-471.1515
10-Hydroxydecanoic acid10-Hydroxydecanoic acidME811021-C02774-187.134
2-3-Bisphosphoglycerate-ME810938-C03339-264.952
2/3-Phospho-D-glycerate2-Phosphoglyceric acidME810939-C00631-184.9856
2-Hydroxyglutarate2-Hydroxyglutaric acidME810956-C02630-147.0299
2-Oxoglutaramate2-Keto-glutaramic acidME810951-C00940-144.0304
2-Oxoglutarate2-Oxoglutaric acidME810950-C00026-145.0143
3-Hydroxyisobutyrate3-Hydroxyisobutyric acidME810973-C01188-103.0401
4-Pyridoxate4-Pyridoxic acidME810921-C00847-182.0457
5-6-DihydrothymineDihydrothymineME810920-C00906-127.0513
5-OxoprolinePyroglutamic acidME810964-C01879-128.0354
5-Phospho-alpha-D-ribose 1-diphosphatePhosphoribosyl pyrophosphateME810961-C00119-388.9434
(5Z-8Z-11Z-14Z-17Z)-Icosapentaenoic acidEPAME811010-C06428-301.2173
6-Phospho-D-gluconate6-Phosphogluconic acidME810958-C00345-275.0229
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaeno...DPAME811011-C16513-329.2487
(8Z-11Z-14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME811009-C03242-305.2488
9-Oxononanoic acid9-Oxo-nonanoic acidME811019-C16322-171.1027
Acetyl-CoAAcetyl-CoAME810947-C00024-806.9869
Adenylosuccinic acidAdenylsuccinic acidME810922-C03794-462.0669
ADP-D-riboseADP-riboseME810924-C01882-558.0643
alpha-D-Ribose 1-phosphateRibose 1-phosphateME810960-C00620-229.0118
ArgininosuccinateArgininosuccinic acidME810972-C03406-289.1154
AscorbateVitamin CME810966-C00072-175.0248
ATPATPME810906-C00002-505.9886
Butanoic acidButyric acidME810990-C00246-87.04517
Carbamoyl phosphateCarbamoylphosphateME810971-C00169-139.9828
CDPCDPME810911-C00112-402.0096
cis-Aconitatecis-Aconitic acidME810948-C00417-173.009
CitrateCitric acidME810949-C00158-191.0197
CMPCMPME810912-C00055-322.0467
CMP-N-acetylneuraminateCMP-N-acetylneuraminic acidME810978-C00128-613.1392
CTPCTPME810910-C00063-481.9811
CystathionineCystathionineME810968-C00542-221.0603
CytidineCytidineME810913-C00475-242.0798
D-Arabitol/Xylitol/Ribitol-ME810946-C01904-151.0614
Decanoic acid (caprate)Capric acidME810995-C01571-171.1391
DehydroascorbateL-Dehydroascorbic acidME810967-C05422-173.0089
D-Fructose 1-6-bisphosphateFructose 1,6-bisphosphateME810936-C00354-338.989
D-GlucoseGlucoseME810934-C00031-179.0561
D-Glyceraldehyde 3-phosphate/Glycerone phosphateGlyceraldehyde 3-phosphateME810937-C00118-163.3571
D-Hexose-phosphate-ME810935-C02965-259.0225
DiphosphatePyrophosphateME810933-C00013-176.9359
Docosahexaenoic acidDocosahexaenoic acidME811007-C06429-327.233
Dodecanedioic acidDodecanedioic acidME811008-C02678-229.1445
Dodecanoic acidLauric acidME810996-C02679-199.1704
D-RhamnoseRhamnoseME810945-C01684-163.0614
D-Ribitol 5-phosphateD-Ribitol 5-phosphateME811016-C01068-231.0292
D-RiboseRiboseME810944-C00121-149.0456
D-Ribose 5-diphosphateD-Ribose 5-diphosphateME811017-C01095-308.9799
Eicosapentaenoic acidEicosapentaenoic acidME811006-C06428-301.2173
Eicosatetraenoic acidEicosatetraenoic acidME811005-C00219-303.2329
FADFADME810926-C00016-784.1504
FADH2FADH2ME810927-C01352-786.1632
Flavin mononucleotideFMNME810925-C00061-455.0974
FolateFolic acidME810969-C00504-439.1252
FumarateFumaric acidME810953-C00122-115.0037
GDPGDPME810908-C00035-442.0172
GlutathioneGlutathioneME810962-C00051-306.0765
Glutathione disulfideOxidized glutathioneME810963-C00127-611.1449
Glycerol 3-phosphatesn-Glycero-3-phosphateME810986-C00093-171.0059
GlycolateGlycolic acidME810979-C00160-75.00879
GMPGMPME810909-C00144-362.0512
GTPGTPME810907-C00044-521.9819
Heptanoic acidHeptylic acidME810992-C17714-129.0921
Hexadecanoic acidPalmitic acidME810998-C00249-255.2329
Hexadecenoic acidHexadecenoic acidME811001-C08362-253.2173
Hexanoic acid (caproate)Caproic acidME810991-C01585-115.0765
HypotaurineHypotaurineME810984-C00519-108.0125
InosineInosineME810917-C00294-267.0731
ItaconateItaconic acidME810957-C00490-129.0193
LactateLactic acidME810942-C01432-89.02442
MalateD-Malic acidME810954-C00149-133.0143
Mannitol/SorbitolSorbitolME810943-C00392-181.0717
N5-Methyl-L-glutamineN(5)-Methyl-glutamineME811015-C03153-159.0776
N-Acetyl-L-citrullineN-AcetylcitrullineME810981-C15532-216.0986
N-Acetyl-L-ornithineN-AcetylornithineME810982-C00437-173.0932
N-AcetylmethionineN-AcetylmethionineME811020-C02712-190.0529
N-AcetylneuraminateN-Acetylneuraminic acidME810974-C00270-308.0987
NAD+NADME810930-C00003-662.1041
NADHNADHME810931-C00004-663.1055
NADP+NADPME810929-C00006-742.0682
NADPHNADPHME810928-C00005-743.0712
N-Glycoloyl-neuraminateN-Glycolylneuraminic acidME810975-C03410-324.0938
Nonanoic acid (pelargonate)Pelargonic acidME810994-C01601-157.1235
Octadecadienoic acidOctadecadienoic acidME811003-C01595-279.2329
Octadecanoic acidStearic acidME810999-C01530-283.2642
Octadecatrienoic acidOctadecatrienoic acidME811004-C06427-277.2173
Octadecenoic acidOctadecenoic acidME811002-C00712-281.2486
Octanoic acid (caprylate)Caprylic acidME810993-C06423-143.1077
OrotateOrotic acidME811024-C00295-155.0098
Orotidine 5--phosphate-ME811023-C01103-367.0148
OxaloacetateOxaloacetic acidME810955-C00036-130.9996
OxalosuccinateOxalosuccinic acidME811022-C05379-189.0041
PhosphatePhosphoric acidME810932-C00009-96.96964
PhosphocreatinePhosphocreatineME810980-C02305-210.0286
PhosphoenolpyruvatePhosphoenolpyruvic acidME810940-C00074-166.9751
PhosphoethanolaminePhosphoethanolamineME810987-C00346-140.0117
Prostaglandin E2PGE2ME811014-C00584-351.2175
PyruvatePyruvic acidME810941-C00022-87.00879
S-Acylglutathione-ME811018-C02589-333.0593
(S)(+)-AllantoinAllantoinME810918-C02350-157.0372
(S)-Dihydroorotate4,5-Dihydroorotic acidME811025-C00337-157.0255
Sedoheptulose 1-phosphateSedoheptulose 1-phosphateME810959-C06222-289.0336
S-Glutathionyl-L-cysteineS-Glutathionyl-cysteineME810965-C05526-425.0806
sn-glycero-3-Phosphocholinesn-Glycero-3-phosphocholineME810988-C00670-257.1031
sn-glycero-3-Phosphoethanolaminesn-Glycero-3-phosphoethanolamineME810985-C01233-214.0485
Sphingosine 1-phosphateSphingosine 1-phosphateME810989-C06124-378.2414
SuccinateSuccinic acidME810952-C00042-117.0194
TaurineTaurineME810983-C00245-124.0074
TaurochenodeoxycholateTaurochenodeoxycholic acidME811013-C05465-498.2891
TaurocholateTaurocholic acidME811012-C05122-514.2844
Tetradecanoic acidMyristic acidME810997-C06424-227.2017
Tetradecenoic acidTetradecenoic acidME811000-C08322-225.186
UDPUDPME810915-C00015-402.9947
UDP-D-glucuronateUDP-glucuronic acidME810976-C00167-579.0272
UDP-glucoseUDP-glucoseME810923-C00029-565.0477
UDP-N-acetyl-D-glucosamineUDP-N-acetylglucosamineME810977-C00043-606.0738
UMPUMPME810916-C00105-323.0284
UrateUric acidME810919-C00366-167.0215
UTPUTPME810914-C00075-482.9613


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