MassBank Record: PB005822



 3,4,5-Trimethoxycinnamic acid; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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=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 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 //