ACCESSION: MSBNK-RIKEN_ReSpect-PS098202
RECORD_TITLE: Pyruvic acid sodium salt, Acetylformic acid, 2-Oxopropanoic acid sodium salt, Sodium Pyruvate, alpha-Ketopropionic acid sodium salt; 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, P2256.
COMMENT: PRIMe compound in-house ID N0040
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$NAME: Pyruvic acid sodium salt
CH$NAME: Acetylformic acid
CH$NAME: 2-Oxopropanoic acid sodium salt
CH$NAME: Sodium Pyruvate
CH$NAME: alpha-Ketopropionic acid sodium salt
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Formic acid
CH$FORMULA: C₃H₄O₃
CH$EXACT_MASS: 88.062
CH$SMILES: CC(=O)C(=O)O
CH$IUPAC: InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
CH$LINK: CAS 127-17-3
CH$LINK: KEGG C00022
CH$LINK: PUBCHEM CID:1060
CH$LINK: INCHIKEY LCTONWCANYUPML-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 89.51

PK$SPLASH: splash10-03di-9000000000-8a5a2f7c0dedfd290885
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  29.0 3797.0 43
  41.0 3253.0 37
  43.0 11795.0 135
  56.0 5806.0 66
  60.0 87301.0 999
  88.0 5233.0 60
//