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MassBank Record: MSBNK-RIKEN_ReSpect-PS031403

2-Coumarate, (E)-3-(2-Hydroxyphenyl)-2-propenoic acid, 2-Hydroxycinnamic acid, predominantly trans , o-Coumaric acid; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS031403
RECORD_TITLE: 2-Coumarate, (E)-3-(2-Hydroxyphenyl)-2-propenoic acid, 2-Hydroxycinnamic acid, predominantly trans , o-Coumaric 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, H22809.
COMMENT: PRIMe compound in-house ID 314
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$NAME: 2-Coumarate
CH$NAME: (E)-3-(2-Hydroxyphenyl)-2-propenoic acid
CH$NAME: 2-Hydroxycinnamic acid, predominantly trans
CH$NAME: o-Coumaric acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Coumaric acid
CH$FORMULA: C9H8O3
CH$EXACT_MASS: 164.16
CH$SMILES: C1=CC=C(C(=C1)C=CC(=O)O)O
CH$IUPAC: InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)
CH$LINK: CAS 614-60-8
CH$LINK: KEGG C01772
CH$LINK: PUBCHEM CID:637540
CH$LINK: INCHIKEY PMOWTIHVNWZYFI-UHFFFAOYSA-N

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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 165.16

PK$SPLASH: splash10-0udl-8900000000-37229228b669d6593fe8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  26.0 1876.0 44
  73.0 1559.0 36
  77.0 16769.0 389
  90.0 3446.0 80
  91.0 26640.0 618
  94.0 3764.0 87
  95.0 8095.0 188
  102.0 1728.0 40
  103.0 43053.0 999
  105.0 1557.0 36
  121.0 1540.0 36
  122.0 3446.0 80
  123.0 10093.0 234
  146.0 1395.0 32
  162.0 1690.0 39
  165.0 2427.0 56
//

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