ACCESSION: MSBNK-RIKEN_ReSpect-PS001603
RECORD_TITLE: (+-)-3-Methyl-2-oxovaleric 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 4
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, K7125.
COMMENT: PRIMe compound in-house ID 16
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$NAME: (+-)-3-Methyl-2-oxovaleric acid sodium salt
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Valeric acid
CH$FORMULA: C₆H₁₀O₃
CH$EXACT_MASS: 130.143
CH$SMILES: CCC(C)C(=O)C(=O)O
CH$IUPAC: InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
CH$LINK: CAS 1460-34-0
CH$LINK: KEGG C03465
CH$LINK: PUBCHEM CID:47
CH$LINK: INCHIKEY JVQYSWDUAOAHFM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50862670

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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 130.59

PK$SPLASH: splash10-014i-9000000000-bae0d8fdb879c02ab2b9
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  48.0 4511.0 85
  49.0 4516.0 85
  66.0 5263.0 99
  68.0 29038.0 546
  69.0 53146.0 999
  70.0 4797.0 90
  82.0 3911.0 74
//