ACCESSION: MSBNK-NAIST-KNA00702
RECORD_TITLE: 2-Oxoglutaric acid; LC-ESI-ITFT; MS2; m/z:145.01; NEG
DATE: 2016.01.19 (Created 2009.11.19, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: 2-Oxoglutarate
CH$NAME: Oxoglutaric acid
CH$NAME: 2-Ketoglutaric acid
CH$NAME: alpha-Ketoglutaric acid
CH$NAME: 2-Oxoglutaric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₆O₅
CH$EXACT_MASS: 146.02152
CH$SMILES: OC(=O)CCC(=O)C(O)=O
CH$IUPAC: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
CH$LINK: CAS 328-50-7
CH$LINK: CHEBI 30915
CH$LINK: KEGG C00026
CH$LINK: KNAPSACK C00000769
CH$LINK: NIKKAJI J11.847H
CH$LINK: PUBCHEM 3328
CH$LINK: INCHIKEY KPGXRSRHYNQIFN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5033179

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.900988 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 100.945740
MS$FOCUSED_ION: PRECURSOR_M/Z 145.01

PK$SPLASH: splash10-0udi-0900000000-5e751351656f6eb62de3
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
56.945774 6.801171 2
100.945740 3440.166504 999
//