ACCESSION: MSBNK-RIKEN-PR100003
RECORD_TITLE: Coniferyl aldehyde; 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$NAME: 4-Hydroxy-3-methoxycinnamaldehyde
CH$NAME: Coniferyl aldehyde
CH$NAME: Coniferaldehyde
CH$NAME: Ferulaldehyde
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₀O₃
CH$EXACT_MASS: 178.06299
CH$SMILES: [H]C(=O)C=Cc(c1)cc(OC)c(O)c1
CH$IUPAC: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
CH$LINK: CAS 458-36-6
CH$LINK: CHEMSPIDER 4444167
CH$LINK: KAPPAVIEW KPC00396
CH$LINK: KEGG C02666
CH$LINK: KNAPSACK C00002728
CH$LINK: PUBCHEM CID:5280536
CH$LINK: INCHIKEY DKZBBWMURDFHNE-NSCUHMNNSA-N
CH$LINK: COMPTOX DTXSID10174685

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$FOCUSED_ION: PRECURSOR_M/Z 179.07079
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

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 164 168
  118.0427 205.3 210
  119.0506 673.6 689
  133.0661 233.2 239
  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
//