MassBank Record: PB006263



 Resveratrol; 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: PB006263
RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:20 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 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0910000000-2cac03dc9e9b045fdf23 PK$NUM_PEAK: 175 PK$PEAK: m/z int. rel.int. 103.223 10.010 0 105.067 10.010 0 107.048 280.280 27 108.050 10.010 0 110.032 10.010 0 115.054 370.370 36 116.075 10.010 0 117.031 10.010 0 117.065 90.090 8 117.078 10.010 0 117.934 10.010 0 119.048 420.420 41 120.036 10.010 0 120.057 1201.201 119 121.029 670.671 66 121.063 50.050 4 122.027 20.020 1 123.044 540.540 53 124.010 10.010 0 124.055 20.020 1 126.042 10.010 0 126.787 10.010 0 127.053 150.150 14 128.061 180.180 17 129.068 310.310 30 129.116 10.010 0 130.076 80.080 7 131.048 280.280 27 131.087 190.190 18 131.927 10.010 0 132.055 90.090 8 132.086 40.040 3 133.065 90.090 8 134.036 10.010 0 134.065 30.030 2 134.436 10.010 0 135.043 3613.613 360 136.050 1701.702 169 137.020 60.060 5 137.042 10.010 0 137.057 110.110 10 139.055 150.150 14 139.729 10.010 0 140.058 50.050 4 141.069 1411.411 140 142.072 120.120 11 143.064 10.010 0 144.055 410.410 40 144.111 30.030 2 145.064 1011.011 100 145.079 10.010 0 145.096 30.030 2 145.923 10.010 0 146.074 90.090 8 146.923 10.010 0 146.956 10.010 0 147.045 270.270 26 147.651 10.010 0 148.049 10.010 0 150.065 10.010 0 151.057 50.050 4 152.061 430.430 42 152.918 10.010 0 153.069 2252.252 224 154.075 770.771 76 155.084 2082.082 207 155.122 10.010 0 156.088 150.150 14 156.741 10.010 0 156.948 10.010 0 157.064 660.661 65 158.073 290.290 28 159.078 520.520 51 159.097 20.020 1 160.052 280.280 27 161.023 10.010 0 161.060 230.230 22 163.050 70.070 6 163.582 10.010 0 163.934 10.010 0 163.980 10.010 0 164.065 100.100 9 164.925 10.010 0 164.971 10.010 0 165.069 10000.000 999 165.150 40.040 3 165.186 30.030 2 165.210 10.010 0 165.248 10.010 0 165.748 10.010 0 166.071 1461.461 145 167.067 60.060 5 168.054 940.941 93 168.986 10.010 0 169.063 450.450 44 170.070 70.070 6 171.044 130.130 12 171.077 60.060 5 172.044 50.050 4 172.086 40.040 3 173.061 320.320 31 173.091 10.010 0 174.056 10.010 0 174.090 20.020 1 175.045 10.010 0 176.064 10.010 0 177.951 10.010 0 179.047 10.010 0 181.063 1361.361 135 182.071 970.971 96 182.140 20.020 1 183.079 2702.703 269 184.083 470.470 46 184.105 10.010 0 185.059 130.130 12 185.132 10.010 0 186.066 210.210 20 187.071 280.280 27 188.081 20.020 1 188.101 20.020 1 192.055 70.070 6 192.463 10.010 0 193.064 1021.021 101 194.068 520.520 51 194.139 10.010 0 195.074 150.150 14 196.047 100.100 9 197.057 210.210 20 197.093 10.010 0 198.062 90.090 8 199.074 610.611 60 200.079 100.100 9 201.086 210.210 20 202.092 10.010 0 209.055 140.140 13 210.065 980.981 97 210.096 10.010 0 210.152 20.020 1 210.869 10.010 0 211.074 1971.972 196 211.149 10.010 0 211.281 10.010 0 211.314 10.010 0 212.080 710.711 70 212.164 10.010 0 213.055 340.340 33 214.060 300.300 29 215.069 10.010 0 219.049 10.010 0 226.057 30.030 2 227.068 430.430 42 227.092 10.010 0 227.170 10.010 0 228.075 490.490 48 228.141 10.010 0 229.083 640.641 63 230.086 80.080 7 230.930 10.010 0 231.093 30.030 2 240.057 10.010 0 241.572 10.010 0 252.355 10.010 0 256.936 10.010 0 263.904 10.010 0 276.579 10.010 0 290.046 10.010 0 313.102 10.010 0 357.678 10.010 0 370.852 10.010 0 385.850 10.010 0 424.196 10.010 0 491.078 10.010 0 535.609 10.010 0 565.663 20.020 1 573.603 10.010 0 //