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MassBank Record: MSBNK-RIKEN_ReSpect-PT101040

trans-Cinnamaldehyde, trans-Phenylacrylaldehyde, trans-Phenylacrolein, (E)-3-phenylprop-2-enal, trans-3-Phenyl-2-propenal; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT101040
RECORD_TITLE: trans-Cinnamaldehyde, trans-Phenylacrylaldehyde, trans-Phenylacrolein, (E)-3-phenylprop-2-enal, trans-3-Phenyl-2-propenal; 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$NAME: trans-Cinnamaldehyde
CH$NAME: trans-Phenylacrylaldehyde
CH$NAME: trans-Phenylacrolein
CH$NAME: (E)-3-phenylprop-2-enal
CH$NAME: trans-3-Phenyl-2-propenal
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Cinnamaldehyde
CH$FORMULA: C9H8O
CH$EXACT_MASS: 132.162
CH$SMILES: C1=CC=C(C=C1)C=CC=O
CH$IUPAC: InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H
CH$LINK: CAS 104-55-2
CH$LINK: INCHIKEY KJPRLNWUNMBNBZ-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 133.06531

PK$SPLASH: splash10-067i-2900000000-76d2db81f3822a698f0a
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  55.0195 25.12 116
  77.0398 45.99 213
  79.0555 36.26 168
  91.0541 24.42 113
  103.0552 44.97 208
  105.0707 83.3 386
  115.0545 215.8 999
  117.9612 15.73 73
  133.0653 151.2 700
//

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