ACCESSION: MSBNK-RIKEN-PR100059
RECORD_TITLE: trans-Cinnamaldehyde; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: trans-Cinnamaldehyde
CH$NAME: trans-3-Phenyl-2-propenal
CH$NAME: trans-Phenylacrolein
CH$NAME: trans-Phenylacrylaldehyde
CH$COMPOUND_CLASS: Cinnamaldehydes
CH$FORMULA: C₉H₈O
CH$EXACT_MASS: 132.05751
CH$SMILES: [H]C(=O)C=Cc(c1)cccc1
CH$IUPAC: InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
CH$LINK: CAS 104-55-2
CH$LINK: CHEMSPIDER 553117
CH$LINK: KEGG C00903
CH$LINK: KNAPSACK C00002725
CH$LINK: PUBCHEM CID:637511
CH$LINK: INCHIKEY KJPRLNWUNMBNBZ-QPJJXVBHSA-N
CH$LINK: COMPTOX DTXSID6024834

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 133.06531
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

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
//