MassBank Record: PB000263



 Biochanin A; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000263
RECORD_TITLE: Biochanin A; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.02.19, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 181
COMMENT: CONFIDENCE: confident structure

CH$NAME: Biochanin A CH$NAME: 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one CH$COMPOUND_CLASS: Natural Product; Isoflavone CH$FORMULA: C16H12O5 CH$EXACT_MASS: 284.06847 CH$SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 CH$LINK: INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N CH$LINK: KEGG C00814 CH$LINK: PUBCHEM CID:5280373
AC$INSTRUMENT: API QSTAR Pulsar i AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03dl-1940000000-d6a0d7d5a724d4c6e1db PK$NUM_PEAK: 89 PK$PEAK: m/z int. rel.int. 55.015 86.873 7 65.036 119.305 10 67.016 286.036 27 68.023 78.571 6 68.995 574.196 56 77.037 379.022 36 79.052 416.602 40 89.036 674.389 66 90.044 1797.941 178 91.051 231.403 22 95.048 144.595 13 96.018 754.183 74 102.044 433.526 42 103.052 531.210 52 105.065 225.611 21 107.046 95.302 8 108.022 260.296 25 111.009 378.829 36 115.052 1386.744 137 116.057 260.489 25 117.061 300.193 29 118.040 2758.044 274 119.046 247.876 23 121.037 1092.021 108 123.038 513.964 50 124.012 3942.729 393 125.020 109.588 9 127.049 208.172 19 128.058 561.519 55 129.063 675.676 66 130.041 1119.691 110 131.046 591.248 58 132.051 249.099 23 133.060 521.557 51 134.037 111.583 10 135.040 111.647 10 136.014 151.802 14 137.021 129.987 11 139.052 608.365 59 140.060 421.493 41 141.068 882.883 87 143.047 369.176 35 144.053 359.588 34 145.059 691.763 68 147.043 141.763 13 149.022 392.664 38 151.049 107.979 9 152.007 1464.607 145 153.018 2318.533 230 155.052 475.547 46 156.055 84.427 7 157.058 1028.314 101 158.040 2025.097 201 159.048 314.994 30 160.052 204.118 19 167.048 175.611 16 168.057 1088.159 107 169.064 600.965 59 170.024 186.165 17 171.044 1287.645 127 172.051 168.855 15 173.060 161.583 15 179.047 140.541 13 181.065 90.605 8 183.052 266.731 25 184.053 404.955 39 185.061 1949.807 193 186.067 583.269 57 187.049 164.543 15 195.047 205.277 19 196.053 267.439 25 197.060 1588.159 157 198.059 126.319 11 199.040 296.075 28 200.047 163.256 15 201.056 109.138 9 211.049 136.808 12 212.049 184.685 17 213.055 10000.000 999 214.061 830.116 82 216.043 571.879 56 224.047 259.717 24 225.054 723.295 71 227.036 230.245 22 229.081 159.588 14 241.050 4066.924 405 242.058 1175.676 116 253.052 894.466 88 269.048 1453.024 144 //