ACCESSION: MSBNK-RIKEN_ReSpect-PS007901
RECORD_TITLE: Acetonic Acid, 2-Hydroxy-2-methylpropionic acid, 2-Methyllactic acid, 2-Hydroxyisobutyric 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 Aldrich, 323594.
COMMENT: PRIMe compound in-house ID 79
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$NAME: Acetonic Acid
CH$NAME: 2-Hydroxy-2-methylpropionic acid
CH$NAME: 2-Methyllactic acid
CH$NAME: 2-Hydroxyisobutyric acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Acetonic acid
CH$FORMULA: C₄H₈O₃
CH$EXACT_MASS: 104.105
CH$SMILES: CC(C)(C(=O)O)O
CH$IUPAC: InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)
CH$LINK: CAS 594-61-6
CH$LINK: PUBCHEM CID:11671
CH$LINK: INCHIKEY BWLBGMIXKSTLSX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4032954

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 105.06

PK$SPLASH: splash10-03di-9000000000-466e420c8f938807e652
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  23.0 24882.0 97
  63.0 42099.0 165
  64.0 255136.0 999
//