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MassBank Record: PT207630

3-Hydroxycinnamic acid, m-Hydroxycinnamic acid, m-Coumaric Acid, 3-Coumaric Acid, (E)-3-(3-hydroxyphenyl)prop-2-enoic acid; LC-ESI-QTOF; MS2

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

ACCESSION: PT207630
RECORD_TITLE: 3-Hydroxycinnamic acid, m-Hydroxycinnamic acid, m-Coumaric Acid, 3-Coumaric Acid, (E)-3-(3-hydroxyphenyl)prop-2-enoic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.28
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$NAME: 3-Hydroxycinnamic acid
CH$NAME: m-Hydroxycinnamic acid
CH$NAME: m-Coumaric Acid
CH$NAME: 3-Coumaric Acid
CH$NAME: (E)-3-(3-hydroxyphenyl)prop-2-enoic acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Cinnamic acid
CH$FORMULA: C9H8O3
CH$EXACT_MASS: 164.16
CH$SMILES: C1=CC(=CC(=C1)O)C=CC(=O)O
CH$IUPAC: InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)
CH$LINK: CAS 588-30-7
CH$LINK: INCHIKEY KKSDGJDHHZEWEP-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 NEGATIVE
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 163.03954

PK$SPLASH: splash10-03di-0900000000-be33d196fbb525019f07
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  145.8744 219.9 469
  162.8748 468.2 999
//

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