ACCESSION: MSBNK-RIKEN_ReSpect-PS048801
RECORD_TITLE: Oxobutanedioic acid, Oxalacetic acid, Hydroxybutenedioic acid, Oxaloacetate, 2-Oxosuccinic acid, Oxaloacetic acid, keto-Oxaloacetate, Ketosuccinic 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, O4126.
COMMENT: PRIMe compound in-house ID H0085
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$NAME: Oxobutanedioic acid
CH$NAME: Oxalacetic acid
CH$NAME: Hydroxybutenedioic acid
CH$NAME: Oxaloacetate
CH$NAME: 2-Oxosuccinic acid
CH$NAME: Oxaloacetic acid
CH$NAME: keto-Oxaloacetate
CH$NAME: Ketosuccinic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Acetic acid
CH$FORMULA: C₄H₄O₅
CH$EXACT_MASS: 132.071
CH$SMILES: C(C(=O)C(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)
CH$LINK: CAS 328-42-7
CH$LINK: KEGG C00036
CH$LINK: PUBCHEM CID:970
CH$LINK: INCHIKEY KHPXUQMNIQBQEV-UHFFFAOYSA-N

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

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 131.65

PK$SPLASH: splash10-0006-9000000000-0e0db364d1a8ca3acddc
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  90.0 72207.0 999
  91.0 28469.0 394
  111.0 11059.0 153
//