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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
FumarateFumaric acidME534897-C00122-115.0027
Hexanoic acid (caproate)Caproic acidME534912-C01585-115.0745
SuccinateSuccinic acidME534896-C00042-117.0184
5-6-DihydrothymineDihydrothymineME534878-C00906-127.0501
Heptanoic acidHeptylic acidME534913-C17714-129.0901
OxaloacetateOxaloacetic acidME534899-C00036-131.0000
1-4-beta-D-Xylan-ME534908-C02352-131.0346
AspartateAspartic acidME534870-C00049-132.0282
MalateMalic acidME534898-C00149-133.0125
AdenineAdenineME534871-C00147-134.0470
EctoineEctoineME534910-C06231-141.0660
Octanoic acid (caprylate)Caprylic acidME534914-C06423-143.1059
2-Oxoglutaramate2-Keto-glutaramic acidME534895-C00940-144.0283
2-Oxoglutarate2-Oxoglutaric acidME534894-C00026-145.0126
L-ArabinoseLyxoseME534907-C00259-149.0455
D-RiboseRiboseME534890-C00121-149.0460
D-ArabitolArabitolME534892-C01904-151.0597
Nonanoic acid (pelargonate)Pelargonic acidME534915-C01601-157.1221
D-RhamnoseRhamnoseME534891-C01684-163.0599
quinolinic acidQuinolinic acidME534909-C03722-166.0127
PyridoxalPyridoxalME534879-C00250-166.0497
Glycerol 3-phosphatesn-Glycero-3-phosphateME534911-C00093-171.0051
Decanoic acid (caprate)Capric acidME534916-C01571-171.1380
DehydroascorbateL-Dehydroascorbic acidME534902-C05422-173.0078
AscorbateVitamin CME534901-C00072-175.0235
DiphosphatePyrophosphateME534883-C00013-176.9349
D-GlucoseGlucoseME534884-C00031-179.0547
MannitolMannitolME534889-C00392-181.0703
4-Pyridoxate4-Pyridoxic acidME534880-C00847-182.0441
CitrateCitric acidME534893-C00158-191.0184
Dodecanoic acidLauric acidME534917-C02679-199.1697
Tetradecenoic acidTetradecenoic acidME534919-C08322-225.1856
Tetradecanoic acidMyristic acidME534918-C06424-227.2013
ThymidineThymidineME534872-C00214-241.0800
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME534881-C00647-247.0452
D-Glucono-1-5-lactone 6-phosphate6-Phosphonoglucono-D-lactoneME534900-C01236-257.0077
Hexose phosphateHexose 6-phosphateME534885-C02965-259.0206
(5-L-Glutamyl)-L-glutaminegamma-GlutamylglutamineME534904-C05283-274.1032
Eicosapentaenoic acidEicosapentaenoic acidME534921-C06428-301.2183
Eicosatetraenoic acidEicosatetraenoic acidME534920-C00219-303.2339
(8Z-11Z-14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME534922-C03242-305.2495
N-AcetylneuraminateN-Acetylneuraminic acidME534906-C00270-308.0992
gamma-Glutamyl-Se-methylselenocysteinegamma-Glutamyl-Se-methylselenocysteineME534903-C05695-311.0155
5'-Phosphoribosyl-N-formylglycinamideFGARME534877-C04376-313.0445
UMPUMPME534874-C00105-323.0307
3',5'-Cyclic IMP3',5' cyclic IMPME534876-C00943-329.0309
Docosapentaenoic acidDocosapentaenoic acidME534923-C16513-329.2500
MaltoseMaltoseME534888-C00208-341.1089
S-Adenosyl-L-homocysteineS-AdenosylhomocysteineME534905-C00021-383.1129
UDPUDPME534873-C00015-403.0000
IDPIDPME534875-C00104-427.0056
PyruvatePyruvic acidME534886-C00022-87.0075
LactateLactic acidME534887-C01432-89.0231
PhosphatePhosphoric acidME534882-C00009-96.9684


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
DimethylglycineDimethylglycineME534954-C010260.71104.0704
CholineCholineME534979-C001140.69104.1067
SerineSerineME534937-C000650.69106.0505
CreatinineCreatinineME534959-C007910.69114.0664
ProlineProlineME534936-C001480.72116.0704
GuanidinoacetateGuanidoacetic acidME534962-C005810.69118.0616
IndoleIndoleME534969-C004631.73118.0655
ValineValineME534941-C001830.79118.0860
ThreonineThreonineME534938-C001880.69120.0661
CysteineCysteineME534927-C000970.89122.0273
Picolinic acidPicolinic acidME534975-C101640.62124.0381
TaurineTaurineME534965-C002450.70126.0225
5-OxoprolinePyroglutamic acidME534951-C018790.91130.0506
trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME534963-C011570.83132.0662
CreatineCreatineME534958-C003000.71132.0773
Leucine/isoleucineLeucine/IsoleucineME534932-C001231.00132.1017
AsparagineAsparagineME534926-C001520.69133.0615
OrnithineOrnithineME534955-C016020.64133.0976
HypoxanthineHypoxanthineME534946-C002620.88137.0462
Anthranilate2-Aminobenzoic acidME534974-C001080.73138.0548
3-Methyleneoxindole3-MethyleneoxindoleME534968-C027961.72146.0596
4-Acetamidobutanoate4-Acetamidobutanoic acidME534960-C029460.82146.0818
AcetylcholineAcetylcholineME534980-C019960.72146.1174
GlutamineGlutamineME534929-C000640.69147.0772
LysineLysineME534933-C000470.64147.1132
GlutamateGlutamic acidME534928-C000250.69148.0614
MethionineMethionineME534934-C000730.88150.0584
GuanineGuanineME534945-C002420.87152.0548
XanthineXanthineME534947-C003850.90153.0400
DopamineDopamineME534977-C037581.76154.0861
HistidineHistidineME534931-C001350.65156.0774
Indole-3-acetaldehydeIndoleacetaldehydeME534970-C006371.72160.0754
L-CarnitineCarnitineME534982-C003180.69162.1127
L-Methionine S-oxideMethionine sulfoxideME534966-C029890.70166.0540
PhenylalaninePhenylalanineME534935-C000791.17166.0860
UrateUric acidME534950-C003660.85169.0359
5-Guanidino-2-oxopentanoate2-OxoarginineME534957-C037710.94174.0858
N-AcetylornithineN-AcetylornithineME534961-C004371.17175.1096
ArginineArginineME534925-C000620.67175.1189
Indole-3-acetateIndoleacetic acidME534971-C009541.87176.0704
L-CitrullineCitrullineME534956-C003270.69176.1023
AllantoateAllantoic acidME534948-C004990.65177.0619
Cys-GlyCys-GlyME534952-C014190.82179.0477
TyrosineTyrosineME534940-C000820.94182.0811
L-AdrenalineEpinephrineME534976-C007880.68184.0941
5-Hydroxyisourate5-Hydroxyisouric acidME534949-C118210.69185.0313
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME534967-C056351.17192.0653
acetyl-carnitineCAR 2:0ME534983-C025710.84204.1243
TryptophanTryptophanME534939-C000781.72205.0965
kynurenineKynurenineME534972-C003281.17209.0931
propionyl-carnitineCAR 3:0ME534984-C030171.04218.1397
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME534953-C037380.78219.0964
PantothenatePantothenic acidME534964-C008641.22220.1174
butanoyl-l-carnitineCAR 4:0ME534985-C028621.69232.1551
N-formyl kynurenineN-Formyl-L-kynurenineME534973-C027001.16237.0862
CystineCystineME534942-C004910.69241.0312
acyl-C5:1CAR 5:1ME534988-HMDB023661.73244.1555
acyl-C5CAR 5:0ME534987-C208261.75246.1711
hexanoyl-L-carnitineCAR 6:0ME534990-HMDB007561.78260.1868
acyl-C4-DCCAR DC4:0ME534986-HMDB131330.88262.1285
acyl-C5-OHCAR 5:0;OHME534989-ac1071.05262.1645
AdenosineAdenosineME534944-C002121.84268.1065
octenoyl-l-carnitineCAR 8:1ME534992-ac1111.81286.2022
L-octanoylcarnitineCAR 8:0ME534991-HMDB007911.85288.2179
O-Decenoyl-L-carnitineCAR 10:1ME534994-CID573571701.91314.2334
O-Decanoyl-L-carnitineCAR 10:0ME534993-HMDB006511.97316.2496
AMPAMPME534943-C000200.75348.0696
Sphingosine 1-phosphateSphingosine 1-phosphateME534978-C061241.84380.2555
Sphinganine 1-phosphateSphinganine 1-phosphateME534981-C011201.95382.2711
acyl-C18:2CAR 18:2ME534995-HMDB010641.93424.3434
GlycineGlycineME534930-C000370.6976.0392
AlanineAlanineME534924-C000410.6990.0548


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
Dodecanedioic acidDodecanedioic acidME535005---229.1430
Hexadecenoic acidHexadecenoic acidME534998---253.2182
Hexadecanoic acidPalmitic acidME534996---255.2339
Stearidonic acidStearidonic acidME535006---275.2027
Octadecatrienoic acidOctadecatrienoic acidME535001---277.2183
LinoleateLinoleic acidME535000---279.2339
Octadecenoic acid (Oleic acid)Oleic acidME534999---281.2496
Octadecanoic acidStearic acidME534997---283.2652
HOTrE/oxoODE-ME535007---293.2118
EpOME/HODE-ME535008---295.2274
Icosapentaenoic acidEPAME535003---301.2184
Icosatetraenoic acidEicosatetraenoic acidME535004---303.2340
Dihomo-g-Linolenic acid/eicosatrienoic acid-ME535009---305.2496
(±)12(13)-DiHOME12,13-DiHOMEME535010---313.2396
HEPE/oxoETE-ME535011---317.2122
15(S)-HETE15S-HETEME535015---319.2274
11-HETE11-HETEME535012---319.2278
12(S)-HETE12S-HETEME535013---319.2278
5(S)-HETE5S-HETEME535014---319.2278
Docosahexaenoic acidDocosahexaenoic acidME535002---327.2340
Prostaglandin A3/B3-ME535016---331.1920
Prostaglandin A2/B2/J2-ME535017---333.2076
Leukotriene B4/PGA1/PGB1-ME535018---335.2197
10(S)17(S)-DiHDHA/protectin D1-ME535019---359.2194
(15Z)-Tetracosenoic acidNervonic acidME535020---365.3434
Lysophosphatidylinositol-ME535021---375.0661
Resolvin D1/D2-ME535022---375.2198
Deoxycholic acidDeoxycholic acidME535025---391.2864
Chenodeoxycholic acidChenodeoxycholic acidME535024---391.2865
Ursodeoxycholic acidUrsodeoxycholic acidME535023---391.2865
LPA_16:1LPA 16:1ME535034---407.2204
Cholic acidCholic acidME535026---407.2812
LPA_16:0LPA 16:0ME535035---409.2355
LPA_18:2LPA 18:2ME535036---433.2347
Lysophosphatidic Acid-ME535038---435.2505
Glycochenodeoxycholic acidGlycochenodeoxycholic acidME535027---448.3084
LPA_20:4LPA 20:4ME535037---457.2351
Glycocholic acidGlycocholic acidME535028---464.3008
Taurolithocholic acidTaurolithocholic acidME535029---482.2961
Tauroursodeoxycholic acidTauroursodeoxycholic acidME535030---498.2865
Taurochenodeoxycholic acidTaurochenodeoxycholic acidME535031---498.2924
Taurodeoxycholic acidTaurodeoxycholic acidME535032---498.2924
Taurocholic acidTaurocholic acidME535033---514.2823


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
SphingosineSphingosineME535047-C003195.03300.2897
acyl-C12:1 (O-dodecenoyl-carnitine)CAR 12:1ME535040-HMDB133263.21342.2653
acyl-C12 (O-dodecanoyl-carnitine)CAR 12:0ME535039-HMDB022503.71344.2809
acyl-C14:1 (Tetradecenoyl Carnitine)CAR 14:1ME535042-HMDB133294.28370.2965
acyl-C14 (O-tetradecanoyl-L-carnitine)CAR 14:0ME535041-HMDB050664.92372.3114
acyl-C16:1 (Hexadecenoyl-carnitine)CAR 16:1ME535044-HMDB063175.30398.3276
acyl-C16 (L-Palmitoylcarnitine)CAR 16:0ME535043-C029906.06400.3427
acyl-C18:1 (O-octadecenoyl-L-carnitine)CAR 18:1ME535046-HMDB063516.30426.3584
acyl-C18 (Octadecanoyl-L-carnitine)CAR 18:0ME535045-HMDB008487.10428.3743


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