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MassBank Record: MSBNK-RIKEN_ReSpect-PT100110

Ferulic acid, 4-Hydroxy-3-methoxycinnamic acid, 3-Methoxy-4-hydroxy-trans-cinnamate, (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid, trans-ferulate; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT100110
RECORD_TITLE: Ferulic acid, 4-Hydroxy-3-methoxycinnamic acid, 3-Methoxy-4-hydroxy-trans-cinnamate, (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid, trans-ferulate; LC-ESI-QTOF; MS2
DATE: 2008.07.24
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$NAME: Ferulic acid
CH$NAME: 4-Hydroxy-3-methoxycinnamic acid
CH$NAME: 3-Methoxy-4-hydroxy-trans-cinnamate
CH$NAME: (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CH$NAME: trans-ferulate
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Ferulic acid
CH$FORMULA: C10H10O4
CH$EXACT_MASS: 194.186
CH$SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
CH$IUPAC: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)
CH$LINK: CAS 1135-24-6
CH$LINK: INCHIKEY KSEBMYQBYZTDHS-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 195.06571

PK$SPLASH: splash10-0002-0900000000-653c9a454414dd8b8b50
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  177.0556 69.33 193
  195.0657 359.2 999
//

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