MassBank Record: PB000262



 Biochanin A; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000262
RECORD_TITLE: Biochanin A; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udl-0790000000-dfcd1ad0cd74fa25c9c6 PK$NUM_PEAK: 80 PK$PEAK: m/z int. rel.int. 67.016 97.667 8 68.995 140.479 13 79.053 129.319 11 90.044 210.025 20 96.018 146.280 13 103.053 247.037 23 105.066 375.851 36 107.047 285.498 27 111.010 365.195 35 115.052 161.538 15 118.040 2940.101 293 119.047 305.801 29 121.036 970.996 96 123.040 2759.143 274 124.012 3203.026 319 129.064 120.555 11 130.042 266.961 25 131.049 275.599 26 132.052 206.810 19 133.062 1339.218 132 135.043 179.130 16 136.016 100.378 9 139.041 279.256 26 141.070 330.139 32 144.052 211.349 20 145.058 527.238 51 146.070 93.569 8 149.022 2870.744 286 151.041 90.794 8 152.009 7925.599 791 153.018 3543.506 353 155.058 187.768 17 157.062 178.499 16 158.038 2899.117 288 159.060 331.652 32 161.078 353.972 34 163.041 233.607 22 167.039 109.647 9 168.059 518.474 50 169.066 427.238 41 170.026 862.547 85 171.052 269.609 25 172.053 193.064 18 173.066 285.876 27 179.037 798.235 78 181.068 112.989 10 183.066 464.313 45 184.054 183.543 17 185.062 608.575 59 186.067 700.504 69 187.074 227.932 21 196.054 338.462 32 197.061 1752.837 174 198.068 234.615 22 199.062 150.063 14 200.049 226.734 21 201.067 433.417 42 211.066 384.174 37 212.056 210.908 20 213.057 7673.392 766 214.065 1450.820 144 215.068 115.826 10 216.045 417.528 40 224.049 382.409 37 225.056 1006.305 99 226.064 271.816 26 227.050 205.612 19 229.088 4713.115 470 230.091 149.433 13 241.052 3587.642 357 242.060 10000.000 999 243.064 373.392 36 252.047 824.086 81 253.054 4964.060 495 254.060 203.026 19 269.050 5451.450 544 270.058 4753.468 474 271.061 153.531 14 285.076 4378.310 436 286.080 162.421 15 //