ACCESSION: MSBNK-IPB_Halle-PB005823
RECORD_TITLE: 3,4,5-Trimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01ox-0910000000-eb35950d925bbd52e2e7
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  102.044 10.010 0
  107.047 30.030 2
  115.052 50.050 4
  116.059 10.010 0
  117.032 40.040 3
  117.070 10.010 0
  118.040 190.190 18
  119.048 390.390 38
  120.053 90.090 8
  121.063 440.440 43
  122.069 90.090 8
  123.043 110.110 10
  124.051 40.040 3
  125.058 30.030 2
  129.033 70.070 6
  130.040 840.841 83
  131.047 830.831 82
  132.055 760.761 75
  133.030 680.681 67
  133.060 680.681 67
  134.036 70.070 6
  134.068 210.210 20
  135.042 2182.182 217
  136.048 280.280 27
  137.058 200.200 19
  138.066 650.651 64
  139.039 10.010 0
  139.072 220.220 21
  140.040 10.010 0
  142.038 20.020 1
  144.055 100.100 9
  145.027 280.280 27
  146.035 390.390 38
  147.042 5065.065 505
  148.049 1521.522 151
  149.058 1811.812 180
  150.065 830.831 82
  151.073 230.230 22
  152.048 90.090 8
  153.054 40.040 3
  154.061 580.581 57
  155.063 30.030 2
  157.026 10.010 0
  158.035 160.160 15
  159.042 290.290 28
  160.050 1261.261 125
  161.057 1621.622 161
  162.066 4774.775 476
  162.270 10.010 0
  162.944 10.010 0
  163.038 10000.000 999
  163.186 10.010 0
  163.351 10.010 0
  163.467 10.010 0
  164.043 930.931 92
  164.080 20.020 1
  165.054 590.591 58
  166.058 70.070 6
  167.068 530.530 52
  168.073 60.060 5
  169.084 850.851 84
  170.035 20.020 1
  170.086 70.070 6
  172.049 40.040 3
  173.021 130.130 12
  174.030 490.490 48
  175.037 3873.874 386
  176.044 1841.842 183
  177.053 2902.903 289
  177.143 10.010 0
  178.060 6076.076 606
  178.199 10.010 0
  179.066 1171.171 116
  180.075 260.260 25
  181.050 100.100 9
  182.056 80.080 7
  187.038 90.090 8
  188.045 440.440 43
  189.053 540.540 53
  190.061 8958.959 894
  190.382 10.010 0
  190.454 10.010 0
  190.898 10.010 0
  191.033 8618.618 860
  191.268 10.010 0
  192.037 1031.031 102
  193.083 4924.925 491
  194.087 600.601 59
  195.068 10.010 0
  195.094 50.050 4
  196.066 10.010 0
  197.079 150.150 14
  198.079 10.010 0
  205.047 830.831 82
  206.055 6006.006 599
  207.060 790.791 78
  208.071 2352.352 234
  208.261 10.010 0
  209.065 300.300 29
  210.067 20.020 1
  221.078 3623.624 361
  222.082 430.430 42
  223.069 30.030 2
  224.066 260.260 25
  225.068 30.030 2
  239.090 80.080 7
//