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MassBank Record: MSBNK-RIKEN_ReSpect-PS031401

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-PS031401
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 10

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

PK$SPLASH: splash10-01ba-0900000000-3700297e34de141e0fa0
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  122.0 12060.0 120
  123.0 41678.0 414
  146.0 6896.0 68
  147.0 61217.0 607
  164.0 12458.0 124
  165.0 100669.0 999
//

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