ACCESSION: MSBNK-RIKEN_ReSpect-PT103140
RECORD_TITLE: 2-Hydroxycinnamic acid, predominantly trans , 2-Coumarate, o-Coumaric acid, (E)-3-(2-hydroxyphenyl)prop-2-enoic acid, (E)-3-(2-Hydroxyphenyl)-2-propenoic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 2-Hydroxycinnamic acid, predominantly trans
CH$NAME: 2-Coumarate
CH$NAME: o-Coumaric acid
CH$NAME: (E)-3-(2-hydroxyphenyl)prop-2-enoic acid
CH$NAME: (E)-3-(2-Hydroxyphenyl)-2-propenoic acid
CH$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: INCHIKEY PMOWTIHVNWZYFI-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 165.05514

PK$SPLASH: splash10-0fdn-4900000000-95f5386456c1c353a111
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.0384 19.63 65
  69.0333 19.2 63
  77.0382 120.0 395
  91.053 218.5 719
  95.0488 90.39 298
  103.0533 303.4 999
  121.0633 35.36 116
  123.0423 276.1 909
  147.0425 234.0 770
  165.0551 17.39 57
//