MassBank Record: PS001602

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(+-)-3-Methyl-2-oxovaleric acid sodium salt; LC-ESI-QQ; MS2
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: PS001602
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
MS$FOCUSED_ION: ION_TYPE [M+H]+ MS$FOCUSED_ION: PRECURSOR_M/Z 130.59
PK$SPLASH: splash10-014i-9000000000-c74d3ca3ef898b465dde PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 68.0 57408.0 352 69.0 162935.0 999 89.0 19985.0 123 //