ACCESSION: MSBNK-RIKEN-PR100185
RECORD_TITLE: 2-Coumaric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 2-Hydroxycinnamic acid, predominantly trans
CH$NAME: o-Coumaric acid
CH$NAME: 2-Coumarate
CH$NAME: (E)-3-(2-Hydroxyphenyl)-2-propenoic acid
CH$NAME: 2-Coumaric acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₉H₈O₃
CH$EXACT_MASS: 164.04734
CH$SMILES: OC(=O)C=Cc(c1)c(O)ccc1
CH$IUPAC: InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
CH$LINK: CAS 614-60-8
CH$LINK: CHEMSPIDER 553146
CH$LINK: KEGG C01772
CH$LINK: KNAPSACK C00002729
CH$LINK: PUBCHEM CID:637540
CH$LINK: INCHIKEY PMOWTIHVNWZYFI-AATRIKPKSA-N
CH$LINK: COMPTOX DTXSID10883240

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

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

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 120 395
  91.0530 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 234 770
  165.0551 17.39 57
//