ACCESSION: MSBNK-RIKEN_ReSpect-PS038807
RECORD_TITLE: 2-Oxo-3-phenylpropanoic acid, Phenylpyruvic acid sodium salt, alpha-ketohydrocinnamic acid, 3-Phenyl-2-oxopropanoate, beta-Phenylpyruvic acid, Sodium phenylpyruvate, beta-Phenylpyruvate; 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, P8001.
COMMENT: PRIMe compound in-house ID 388
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$NAME: 2-Oxo-3-phenylpropanoic acid
CH$NAME: Phenylpyruvic acid sodium salt
CH$NAME: alpha-ketohydrocinnamic acid
CH$NAME: 3-Phenyl-2-oxopropanoate
CH$NAME: beta-Phenylpyruvic acid
CH$NAME: Sodium phenylpyruvate
CH$NAME: beta-Phenylpyruvate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Pyruvic acid
CH$FORMULA: C₉H₈O₃
CH$EXACT_MASS: 164.16
CH$SMILES: C1=CC=C(C=C1)CC(=O)C(=O)O
CH$IUPAC: InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
CH$LINK: CAS 156-06-9
CH$LINK: KEGG C00166
CH$LINK: PUBCHEM CID:997
CH$LINK: INCHIKEY BTNMPGBKDVTSJY-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 163.11

PK$SPLASH: splash10-01ox-9700000000-684898ea9b461b0e4011
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  90.0 15589.0 189
  91.0 80565.0 977
  163.0 82416.0 999
//