ACCESSION: MSBNK-RIKEN_ReSpect-PT200060
RECORD_TITLE: 4-Hydroxy-3-methoxycinnamaldehyde, Coniferaldehyde, Coniferyl aldehyde, Ferulaldehyde, (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal; 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$NAME: 4-Hydroxy-3-methoxycinnamaldehyde
CH$NAME: Coniferaldehyde
CH$NAME: Coniferyl aldehyde
CH$NAME: Ferulaldehyde
CH$NAME: (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Coniferyl aldehyde
CH$FORMULA: C₁₀H₁₀O₃
CH$EXACT_MASS: 178.187
CH$SMILES: COC1=C(C=CC(=C1)C=CC=O)O
CH$IUPAC: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3
CH$LINK: CAS 458-36-6
CH$LINK: INCHIKEY DKZBBWMURDFHNE-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 177.05519

PK$SPLASH: splash10-03di-0900000000-6c2a7a0531034adf8290
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  134.0375 34.93 60
  162.0311 580.9 999
  177.0552 166.8 287
//