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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 phosphateME514860-C002360.5403962-
1-4-beta-D-Xylan-ME514889-C023520.6344703-
2/3-Phospho-D-glycerate2-Phosphoglyceric acidME514861-C006310.5818924-
2-Hydroxyglutarate/Citramalate2-Hydroxyglutaric acidME514876-C026300.5500703-
2-Oxoglutaramate2-Keto-glutaramic acidME514871-C009400.5709814-
2-Oxoglutarate2-Oxoglutaric acidME514870-C000260.5266868-
3-Sulfocatechol3-SulfocatecholME514894-C063360.6499605-
4-Pyridoxate4-Pyridoxic acidME514853-C008470.6943446-
5-6-DihydrothymineDihydrothymineME514852-C009060.6359408-
5-L-Glutamyl-taurine5-L-Glutamyl-taurineME514884-C058441.755728-
6-Phospho-D-gluconate6-Phosphogluconic acidME514877-C003450.6285892-
(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaeno...DPAME514913-C165132.630531-
(8Z-11Z-14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME514912-C032422.80074-
Adenylyl sulfateAdenosine phosphosulfateME514851-C002240.5374171-
ADPADPME514844-C000080.5416489-
AMPAMPME514845-C000200.5623513-
ArgininosuccinateArgininosuccinic acidME514887-C034061.727408-
AscorbateVitamin CME514881-C000720.5919425-
CitrateCitric acidME514869-C001580.5501434-
Cys-GlyCys-GlyME514880-C014190.5956921-
D-ArabitolArabitolME514868-C019040.6380444-
Decanoic acid (caprate)Capric acidME514901-C015712.207331-
DehydroascorbateL-Dehydroascorbic acidME514882-C054220.5345629-
D-Erythrose 4-phosphateErythrose 4-phosphateME514878-C002791.714781-
D-GlucoseGlucoseME514858-C000310.6406314-
D-Glyceraldehyde 3-phosphate/Glycerone phosphateGlyceraldehyde 3-phosphateME514859-C001180.6609406-
DiphosphatePyrophosphateME514857-C000130.5533823-
Dodecanoic acidLauric acidME514902-C026792.38255-
D-RhamnoseRhamnoseME514867-C016840.6445629-
D-RiboseRiboseME514866-C001210.6181245-
Eicosapentaenoic acidEicosapentaenoic acidME514911-C064282.463679-
Eicosatetraenoic acidEicosatetraenoic acidME514910-C002192.624-
Ethanolamine phosphatePhosphoethanolamineME514897-C003460.603898-
FumarateFumaric acidME514873-C001220.5608721-
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME514883-C037380.5440667-
glycineGlycineME514841-C000370.6224321-
GuanidinoacetateGuanidoacetic acidME514890-C005811.702247-
Heptanoic acidHeptylic acidME514899-C177141.787757-
Hexadecanoic acidPalmitic acidME514904-C002493.005383-
HypoxanthineHypoxanthineME514849-C002620.6045538-
IDPIDPME514847-C001040.5175062-
InosineInosineME514848-C002940.6513907-
LactateLactic acidME514863-C014320.5925222-
L-asparagineAsparagineME514838-C001520.6208834-
L-aspartateAspartic acidME514839-C000490.5370833-
L-CitrullineCitrullineME514886-C003270.6302099-
L-glutamineGlutamineME514840-C000640.63015-
L-histidineHistidineME514842-C001350.7109685-
LinoleateLinoleic acidME514908-C015952.722992-
L-Methionine S-oxideMethionine sulfoxideME514895-C029890.6319254-
L-threonineThreonineME514843-C001880.6389574-
MalateMalic acidME514874-C001490.5535666-
MaltoseMaltoseME514864-C002080.6413074-
MannitolMannitolME514865-C003920.6533093-
N-AcetylneuraminateN-Acetylneuraminic acidME514888-C002700.5695796-
Nicotinate ribonucleotideNicotinic acid mononucleotideME514855-C011850.5840333-
Octadecanoic acidStearic acidME514905-C015303.535101-
Octadecatrienoic acidOctadecatrienoic acidME514909-C064272.52315-
Octadecenoic acidOctadecenoic acidME514907-C007123.036508-
Octanoic acid (caprylate)Caprylic acidME514900-C064231.913535-
OrnithineOrnithineME514885-C016020.6413722-
OxaloacetateOxaloacetic acidME514875-C000360.554837-
PantothenatePantothenic acidME514892-C008640.5993623-
Pentanoate (valerate)Valeric acidME514898-C008031.696419-
PhosphatePhosphoric acidME514856-C000090.5574352-
Pyridoxamine 5'-phosphatePyridoxamine 5'-phosphateME514854-C006471.726458-
PyruvatePyruvic acidME514862-C000220.5668754-
quinolinic acidQuinolinic acidME514896-C037220.5825296-
Sedoheptulose 1-phosphateSedoheptulose 1-phosphateME514879-C062220.5679088-
SuccinateSuccinic acidME514872-C000420.5604396-
TaurineTaurineME514893-C002450.620949-
Tetradecanoic acidMyristic acidME514903-C064242.630146-
Tetradecenoic acidTetradecenoic acidME514906-C083222.426242-
ThymidineThymidineME514846-C002140.6466886-
trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME514891-C011570.6368641-
XanthineXanthineME514850-C003850.636663-


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
2S-5S-Methionine sulfoximine(2S,5S)-Methionine sulfoximineME514946-C038291.75927-
5-Hydroxyisourate5-Hydroxyisouric acidME514931-C118210.6488884-
(5-L-Glutamyl)-L-glutaminegamma-GlutamylglutamineME514936-C052830.6470959-
5-OxoprolinePyroglutamic acidME514933-C018790.6479259-
AcetylcholineAcetylcholineME514955-C019960.6493148-
acyl-C10:1 (O-Decenoyl-L-carnitine)CAR 10:1ME514971-CID573571701.898856-
acyl-C10 (O-Decanoyl-L-carnitine)CAR 10:0ME514970-HMDB006511.923221-
acyl-C12:1 (O-dodecenoyl-carnitine)CAR 12:1ME514972-HMDB133261.971708-
acyl-C14:1 (Tetradecenoyl Carnitine)CAR 14:1ME514974-HMDB133292.052704-
acyl-C14 (O-tetradecanoyl-L-carnitine)CAR 14:0ME514973-HMDB050662.126387-
acyl-C16 (L-Palmitoylcarnitine)CAR 16:0ME514975-C029902.334837-
acyl-C18:1 (O-octadecenoyl-L-carnitine)CAR 18:1ME514977-HMDB063512.372742-
acyl-C18:2 (Linoleoyl-CoA)Linoleoyl-CoAME514978-HMDB010642.211481-
acyl-C18 (Octadecanoyl-L-carnitine)CAR 18:0ME514976-HMDB008482.61409-
acyl-C20:4CAR 20:4ME514979-ac1252.183353-
acyl-C2 (acetyl-carnitine)CAR 2:0ME514958-C025710.6599446-
acyl-C3 (propionyl-carnitine)CAR 3:0ME514959-C030170.6585501-
acyl-C4 (butanoyl-l-carnitine)CAR 4:0ME514960-C028620.6742796-
acyl-C4-DCCAR DC4:0ME514962-HMDB131330.6585981-
acyl-C4-OH (Hydroxybutyrylcarnitine)CAR 4:0;OHME514961-HMDB131270.6595371-
acyl-C5:1 (Tiglylcarnitine)CAR 5:1ME514964-HMDB023660.6730329-
acyl-C5 (isovalerylcarnitine)CAR 4:0;3MeME514963-C208261.74682-
acyl-C5-OHCAR 5:0;OHME514965-ac1070.6617768-
acyl-C6-DCCAR DC6:0ME514967-ac1090.6609576-
acyl-C6 (hexanoyl-l-carnitine)CAR 6:0ME514966-HMDB007561.783238-
acyl-C8:1 (octenoyl-l-carnitine)CAR 8:1ME514969-ac1111.827403-
acyl-C8 (L-octanoylcarnitineCAR 8:0ME514968-HMDB007911.860136-
AllantoateAllantoic acidME514930-C004990.6083511-
Anthranilate2-Aminobenzoic acidME514951-C001080.6536377-
BilirubinBilirubinME514980-C004861.899407-
CholineCholineME514956-C001140.6264017-
CreatineCreatineME514943-C003000.6411741-
CreatinineCreatinineME514944-C007910.6434112-
DimethylglycineDimethylglycineME514938-C010260.6482037-
EctoineEctoineME514953-C062310.6560593-
gamma-Glutamyl-Se-methylselenocysteinegamma-Glutamyl-Se-methylselenocysteineME514935-C056950.6067708-
GuanineGuanineME514928-C002420.6631668-
IMPIMPME514929-C001300.8127363-
IndoleIndoleME514947-C004631.725413-
IndolepyruvateIndolepyruvateME514948-C003310.6587605-
kynurenineKynurenineME514949-C003280.6646314-
L-AdrenalineEpinephrineME514952-C007880.6375426-
L-alanineAlanineME514914-C000410.6376148-
L-arginineArginineME514915-C000620.6142555-
L-CarnitineCarnitineME514957-C003180.63605-
L-cysteineCysteineME514916-C000970.6519808-
L-cystineCystineME514927-C004910.6598423-
L-glutamateGlutamic acidME514917-C000250.6391723-
L-HomocysteineHomocysteineME514937-C001550.6534844-
L-leucine/isoleucineLeucine/IsoleucineME514918-C001230.664311-
L-lysineLysineME514919-C000470.5783963-
L-methionineMethionineME514920-C000730.6576511-
L-phenylalaninePhenylalanineME514921-C000790.6688426-
L-prolineProlineME514922-C001480.6492962-
L-serineSerineME514923-C000650.6366037-
L-tryptophanTryptophanME514924-C000781.721372-
L-tyrosineTyrosineME514925-C000820.6582835-
L-valineValineME514926-C001830.6529556-
N-AcetylornithineN-AcetylornithineME514945-C004370.6531208-
N-formyl kynurenineN-Formyl-L-kynurenineME514950-C027001.723644-
N-Methylethanolamine phosphateN-Methylethanolamine phosphateME514954-C012100.6439167-
PhosphocreatinePhosphocreatineME514942-C023050.7014289-
PhosphoserinePhosphoserineME514939-C025320.5560616-
S-Glutathionyl-L-cysteineS-Glutathionyl-cysteineME514934-C055260.6592044-
SpermidineSpermidineME514940-C003150.5829804-
SpermineSpermineME514941-C007500.5754949-
UrateUric acidME514932-C003660.6798298-


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