ACCESSION: MSBNK-RIKEN-PR040229
RECORD_TITLE: 3,4-Dimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE:30 V; [M+H-H2O]+
DATE: 2016.01.19 (Created 2008.03.03, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 3,4-Dimethoxycinnamic acid
CH$NAME: Dimethyl caffeic acid
CH$NAME: (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CH$COMPOUND_CLASS: Natural Product
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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 191.1
MS$FOCUSED_ION: ION_TYPE [M+H-H2O]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-00l6-7900000000-b961cf178e856ed64712
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.0404 67.21 57
  77.0402 450.1 388
  89.0408 499.8 431
  89.0902 45.81 39
  90.0485 209.7 180
  91.0564 1158 999
  91.1062 131.4 113
  92.0269 35.71 30
  92.0642 70.98 61
  102.0485 355.5 306
  102.0994 43.34 37
  103.0569 152.9 131
  105.0360 461.2 397
  105.0896 57.08 49
  117.0364 337.8 291
  118.0443 248.8 214
  119.0518 475 409
  119.1077 45.65 39
  120.0598 107.2 92
  131.0526 63.23 54
  132.0599 277.9 239
  133.0317 302.3 260
  147.0480 175 150
  148.0556 92.34 79
//