ACCESSION: MSBNK-RIKEN-PR100329
RECORD_TITLE: 3,4-Dimethoxycinnamic acid; 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$NAME: 3,4-Dimethoxycinnamic acid
CH$NAME: Dimethylcaffeic acid
CH$NAME: 3,4-Dimethoxyphenyl-2-propenoic acid
CH$NAME: 3-(3,4-Dimethoxyphenyl)acrylic Acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₁₁H₁₂O₄
CH$EXACT_MASS: 208.07356
CH$SMILES: COc(c1)c(OC)cc(C=CC(O)=O)c1
CH$IUPAC: InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+
CH$LINK: CAS 2316-26-9
CH$LINK: CHEMSPIDER 626174
CH$LINK: PUBCHEM CID:717531
CH$LINK: INCHIKEY HJBWJAPEBGSQPR-GQCTYLIASA-N

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$FOCUSED_ION: PRECURSOR_M/Z 209.08136
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-2930000000-65aac7f397aedcc13f82
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  99.5331 8.979 496
  135.0377 4.046 224
  191.0576 9.164 507
  193.0292 18.07 999
  209.0814 12.43 687
//