MassBank Record: PB005823



 3,4,5-Trimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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=CC(=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 //