ACCESSION: MSBNK-RIKEN_ReSpect-PT100060
RECORD_TITLE: 4-Hydroxy-3-methoxycinnamaldehyde, Coniferaldehyde, Coniferyl aldehyde, Ferulaldehyde, (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal; LC-ESI-QTOF; MS2
DATE: 2008.07.24
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$NAME: 4-Hydroxy-3-methoxycinnamaldehyde
CH$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 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 179.07079

PK$SPLASH: splash10-00mn-2900000000-992c99004e6fde552d97
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0402 92.97 95
  77.0402 105.2 108
  79.0555 174.3 178
  91.0555 749.7 767
  105.0714 201.7 206
  107.0512 164.0 168
  118.0427 205.3 210
  119.0506 673.6 689
  133.0661 233.2 238
  136.0539 185.2 189
  146.0382 252.4 258
  147.0458 976.8 999
  161.0615 598.9 613
  179.0708 737.3 754
//