ACCESSION: MSBNK-RIKEN_ReSpect-PS037807
RECORD_TITLE: 2-Oxopentanedioic acid, alpha-ketoglutarate, 2-Ketoglutaric Acid, 2-oxoglutarate, 2-Oxoglutaric acid, alpha-Ketoglutaric acid disodium salt, 2-Oxo-1,5-pentanedioic Acid; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, K3752.
COMMENT: PRIMe compound in-house ID 378
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: 2-Oxopentanedioic acid
CH$NAME: alpha-ketoglutarate
CH$NAME: 2-Ketoglutaric Acid
CH$NAME: 2-oxoglutarate
CH$NAME: 2-Oxoglutaric acid
CH$NAME: alpha-Ketoglutaric acid disodium salt
CH$NAME: 2-Oxo-1,5-pentanedioic Acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Glutaric acid
CH$FORMULA: C₅H₆O₅
CH$EXACT_MASS: 146.098
CH$SMILES: C(CC(=O)O)C(=O)C(=O)O
CH$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: KEGG C00026
CH$LINK: PUBCHEM CID:51
CH$LINK: INCHIKEY KPGXRSRHYNQIFN-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 145.08

PK$SPLASH: splash10-0002-0900000000-ac1341c26718f471f281
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  99.0 3743.0 60
  100.0 4815.0 78
  101.0 21614.0 348
  144.0 8549.0 138
  145.0 62040.0 999
//