MassBank Record: PB006262



 Resveratrol; 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: PB006262
RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2101
COMMENT: CONFIDENCE: confident structure

CH$NAME: Resveratrol CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C14H12O3 CH$EXACT_MASS: 228.07864 CH$SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N CH$LINK: PUBCHEM CID:445154
AC$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$SPLASH: splash10-002r-0940000000-07826509d63ca5c6ed72 PK$NUM_PEAK: 185 PK$PEAK: m/z int. rel.int. 101.085 10.010 0 104.141 20.020 1 106.926 10.010 0 107.049 250.250 24 111.043 80.080 7 112.962 10.010 0 113.213 10.010 0 115.051 20.020 1 115.077 10.010 0 117.070 20.020 1 117.932 10.010 0 118.038 10.010 0 119.048 790.791 78 119.092 10.010 0 120.056 830.831 82 120.127 10.010 0 121.028 520.520 51 122.031 20.020 1 122.063 30.030 2 123.043 530.530 52 124.044 30.030 2 126.044 10.010 0 127.054 40.040 3 128.060 20.020 1 128.499 10.010 0 129.069 70.070 6 129.099 10.010 0 130.078 20.020 1 130.113 10.010 0 131.048 180.180 17 131.082 130.130 12 132.046 10.010 0 133.063 100.100 9 133.102 20.020 1 134.145 10.010 0 134.601 10.010 0 134.919 10.010 0 135.043 10000.000 999 135.125 30.030 2 135.234 10.010 0 135.584 10.010 0 136.049 2032.032 202 136.625 10.010 0 136.986 10.010 0 137.023 110.110 10 137.055 110.110 10 138.035 10.010 0 139.053 10.010 0 140.069 10.010 0 141.069 850.851 84 141.084 10.010 0 141.953 10.010 0 142.002 10.010 0 142.069 70.070 6 143.085 120.120 11 144.055 180.180 17 144.953 10.010 0 145.063 1171.171 116 145.096 30.030 2 145.126 10.010 0 146.067 200.200 19 147.042 300.300 29 150.638 10.010 0 152.056 80.080 7 152.071 10.010 0 153.069 810.811 80 154.027 10.010 0 154.074 180.180 17 155.085 1271.271 126 155.142 20.020 1 156.088 110.110 10 157.064 370.370 36 158.047 10.010 0 158.072 110.110 10 159.079 600.601 59 160.050 120.120 11 160.082 110.110 10 161.055 50.050 4 161.093 290.290 28 162.098 10.010 0 163.062 10.010 0 163.787 10.010 0 163.938 40.040 3 164.060 10.010 0 164.948 10.010 0 165.069 4574.575 456 165.140 10.010 0 166.073 510.510 50 166.109 10.010 0 167.080 30.030 2 168.054 190.190 18 168.073 10.010 0 169.061 300.300 29 169.089 10.010 0 170.066 60.060 5 171.042 300.300 29 171.074 10.010 0 172.059 10.010 0 173.061 360.360 35 173.096 60.060 5 174.069 60.060 5 174.088 20.020 1 175.079 10.010 0 177.064 10.010 0 177.766 10.010 0 181.065 290.290 28 181.083 10.010 0 182.068 200.200 19 182.575 10.010 0 183.078 4014.014 400 183.165 10.010 0 183.248 10.010 0 184.082 460.460 45 184.977 10.010 0 185.056 160.160 15 186.066 180.180 17 186.883 10.010 0 186.964 10.010 0 187.070 650.651 64 187.277 10.010 0 188.072 80.080 7 193.062 1571.572 156 194.069 310.310 30 195.042 10.010 0 195.071 20.020 1 195.865 10.010 0 196.047 60.060 5 197.058 120.120 11 198.069 20.020 1 199.073 340.340 33 199.142 10.010 0 200.080 110.110 10 201.089 580.581 57 201.157 10.010 0 202.090 80.080 7 209.059 90.090 8 210.065 540.540 53 210.140 10.010 0 210.948 10.010 0 211.073 4084.084 407 211.119 10.010 0 211.171 10.010 0 211.508 10.010 0 211.728 10.010 0 211.966 10.010 0 212.022 10.010 0 212.078 770.771 76 212.172 10.010 0 213.057 230.230 22 213.083 20.020 1 214.061 520.520 51 214.143 20.020 1 215.064 40.040 3 215.953 10.010 0 216.016 10.010 0 219.046 10.010 0 225.020 20.020 1 226.077 10.010 0 227.000 10.010 0 227.068 790.791 78 227.338 10.010 0 228.075 890.891 88 228.145 10.010 0 229.083 9319.319 930 229.182 30.030 2 229.289 10.010 0 230.086 1251.251 124 230.155 10.010 0 231.055 20.020 1 231.084 80.080 7 231.117 10.010 0 249.013 10.010 0 250.933 10.010 0 279.052 10.010 0 281.758 10.010 0 286.037 10.010 0 317.059 10.010 0 322.527 10.010 0 323.915 10.010 0 330.370 10.010 0 347.239 10.010 0 364.976 10.010 0 393.336 10.010 0 597.376 10.010 0 990.990 20.020 1 //