ACCESSION: MSBNK-IPB_Halle-PB005821
RECORD_TITLE: 3,4,5-Trimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2381
COMMENT: CONFIDENCE confident structure

CH$NAME: 3,4,5-Trimethoxycinnamic acid
CH$NAME: (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₂H₁₄O₅
CH$EXACT_MASS: 238.08412
CH$SMILES: COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O
CH$IUPAC: InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
CH$LINK: INCHIKEY YTFVRYKNXDADBI-SNAWJCMRSA-N
CH$LINK: PUBCHEM CID:735755

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0190000000-a53a43c16d61d22ba5fd
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  147.042 20.020 1
  148.050 10.010 0
  149.057 10.010 0
  161.057 10.010 0
  162.065 60.060 5
  163.070 50.050 4
  164.077 10.010 0
  165.087 10.010 0
  167.068 20.020 1
  169.083 60.060 5
  175.037 10.010 0
  176.044 10.010 0
  177.052 30.030 2
  178.060 60.060 5
  179.067 40.040 3
  180.075 20.020 1
  189.052 50.050 4
  190.060 530.530 52
  191.035 220.220 21
  192.038 30.030 2
  193.083 420.420 41
  194.087 30.030 2
  195.099 50.050 4
  197.078 130.130 12
  198.082 10.010 0
  205.047 20.020 1
  206.054 580.581 57
  207.060 100.100 9
  208.070 310.310 30
  209.075 50.050 4
  220.907 10.010 0
  221.078 10000.000 999
  222.081 920.921 91
  223.080 40.040 3
  224.064 60.060 5
  239.088 1161.161 115
  240.091 110.110 10
//