ACCESSION: MSBNK-IPB_Halle-PB005822
RECORD_TITLE: 3,4,5-Trimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dl-0970000000-e99d426adbbcf08b402b
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  118.039 20.020 1
  119.047 30.030 2
  121.064 30.030 2
  123.042 10.010 0
  130.040 70.070 6
  131.047 70.070 6
  132.055 60.060 5
  133.062 120.120 11
  134.069 30.030 2
  135.042 160.160 15
  136.048 40.040 3
  137.058 20.020 1
  138.066 90.090 8
  139.073 40.040 3
  144.055 20.020 1
  145.029 20.020 1
  146.036 40.040 3
  147.042 570.571 56
  148.049 230.230 22
  149.058 250.250 24
  150.065 160.160 15
  151.073 60.060 5
  154.060 130.130 12
  155.065 10.010 0
  158.035 20.020 1
  159.042 40.040 3
  160.050 160.160 15
  161.058 260.260 25
  162.066 1111.111 110
  163.040 960.961 95
  164.047 110.110 10
  164.073 40.040 3
  165.058 70.070 6
  165.083 70.070 6
  166.061 10.010 0
  167.068 240.240 23
  168.071 20.020 1
  169.084 430.430 42
  170.088 30.030 2
  172.048 10.010 0
  173.022 10.010 0
  174.029 150.150 14
  175.037 510.510 50
  176.045 440.440 43
  177.053 620.621 61
  178.060 1431.431 142
  179.067 310.310 30
  180.075 160.160 15
  181.076 10.010 0
  182.056 10.010 0
  188.045 90.090 8
  189.052 350.350 34
  190.060 4704.705 469
  191.034 2942.943 293
  192.038 350.350 34
  193.084 2982.983 297
  194.087 300.300 29
  195.098 100.100 9
  196.101 10.010 0
  197.079 250.250 24
  198.082 20.020 1
  205.047 180.180 17
  206.055 4004.004 399
  207.060 480.480 47
  208.071 1471.471 146
  209.074 220.220 21
  210.077 10.010 0
  220.929 10.010 0
  221.078 10000.000 999
  222.082 1031.031 102
  223.076 50.050 4
  224.065 250.250 24
  225.068 20.020 1
  239.088 450.450 44
  240.092 40.040 3
//