ACCESSION: MSBNK-RIKEN_ReSpect-PS068607
RECORD_TITLE: 3-Methyl-2-oxobutyric acid, 3-Methyl-2-oxobutyric acid sodium salt, alpha-Ketoisovaleric acid, 3-Methyl-2-oxobutanoic acid, 3-methyl-2-oxobutyrate, 2-ketoisovalerate, 2-Oxo-3-methylbutanoate, 2-Keto-3-methylbutyric acid, Ketovaline, 2-Oxoisopentanoate; 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 Aldrich, 198994.
COMMENT: PRIMe compound in-house ID S0077
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$NAME: 3-Methyl-2-oxobutyric acid
CH$NAME: 3-Methyl-2-oxobutyric acid sodium salt
CH$NAME: alpha-Ketoisovaleric acid
CH$NAME: 3-Methyl-2-oxobutanoic acid
CH$NAME: 3-methyl-2-oxobutyrate
CH$NAME: 2-ketoisovalerate
CH$NAME: 2-Oxo-3-methylbutanoate
CH$NAME: 2-Keto-3-methylbutyric acid
CH$NAME: Ketovaline
CH$NAME: 2-Oxoisopentanoate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Butanoic acid
CH$FORMULA: C₅H₈O₃
CH$EXACT_MASS: 116.116
CH$SMILES: CC(C)C(=O)C(=O)O
CH$IUPAC: InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
CH$LINK: CAS 759-05-7
CH$LINK: KEGG C00141
CH$LINK: PUBCHEM CID:49
CH$LINK: INCHIKEY QHKABHOOEWYVLI-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 115.07

PK$SPLASH: splash10-014i-0900000000-3a1141873a28ad0bcfd0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
114.0 5775.0 37
115.0 155805.0 999
//