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MassBank Record: MSBNK-RIKEN-PR040225

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

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

ACCESSION: MSBNK-RIKEN-PR040225
RECORD_TITLE: 3,4-Dimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
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 NEGATIVE
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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 207
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0pb9-0980000000-e16c634ed57b16445ae6
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  103.0550 2578 640
  105.0705 117.2 29
  118.9934 175 43
  131.0499 326.8 81
  133.0654 336.2 83
  148.0522 159.1 39
  162.9821 290.6 72
  163.0763 479 119
  192.0432 119.5 29
  206.9730 177.4 44
  207.0657 4018 999
  207.2843 93.09 23
  208.0699 99.58 24
//

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