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MassBank Record: PR040227

3,4-Dimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H-H2O]+

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

ACCESSION: PR040227
RECORD_TITLE: 3,4-Dimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$SPLASH: splash10-0006-1900000000-622684d383a32a359a5f
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  77.0386 375.4 53
  79.0542 220.6 31
  89.0387 419 59
  90.0471 178.5 25
  91.0545 1145 162
  91.1051 255.5 36
  102.0468 395.7 56
  103.0544 442.5 62
  105.0338 539.1 76
  105.0697 255.1 36
  117.0338 287.8 40
  118.0421 389.5 55
  119.0497 957.5 136
  119.1074 151.5 21
  120.0575 440 62
  132.0576 969 137
  132.1183 168.8 23
  133.0291 732.7 104
  133.0652 250 35
  133.0900 141.2 20
  147.0451 480.4 68
  148.0528 1665 236
  148.1164 298.1 42
  160.0527 352.4 50
  163.0762 2905 412
  163.1436 478.5 68
  176.0474 400.2 56
  191.0708 7028 999
  191.1438 1191 169
  191.2843 164.1 23
//

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