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MassBank Record: PS021907

DL-alpha-Hydroxybutyric acid barium salt, DL-2-Hydroxybutyrate, (+/-)-2-Hydroxybutanoic acid barium salt, DL-2-Hydroxybutyric acid; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS021907
RECORD_TITLE: DL-alpha-Hydroxybutyric acid barium salt, DL-2-Hydroxybutyrate, (+/-)-2-Hydroxybutanoic acid barium salt, DL-2-Hydroxybutyric 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 SIGMA, H6251.
COMMENT: PRIMe compound in-house ID 219
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$NAME: DL-alpha-Hydroxybutyric acid barium salt
CH$NAME: DL-2-Hydroxybutyrate
CH$NAME: (+/-)-2-Hydroxybutanoic acid barium salt
CH$NAME: DL-2-Hydroxybutyric acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Butanoic acid
CH$FORMULA: C4H8O3
CH$EXACT_MASS: 104.105
CH$SMILES: CCC(C(=O)O)O
CH$IUPAC: InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)
CH$LINK: CAS 565-70-8
CH$LINK: KEGG C05984
CH$LINK: PUBCHEM CID:440864
CH$LINK: INCHIKEY AFENDNXGAFYKQO-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 103.03

PK$SPLASH: splash10-0udi-0900000000-d4144bf11baa45416bfc
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  102.0 18375.0 123
  103.0 149187.0 999
//

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