MassBank Record: PB005709



 Biochanin A; 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: PB005709
RECORD_TITLE: Biochanin A; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2161
COMMENT: CONFIDENCE: confident structure

CH$NAME: Biochanin A CH$NAME: 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one CH$COMPOUND_CLASS: Natural Product; Phytoestrogens CH$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$LINK: PUBCHEM CID:5280373
AC$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$SPLASH: splash10-000i-0090000000-9f9ee2eeb98251688f25 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 123.042 70.070 6 124.015 20.020 1 133.063 20.020 1 149.021 140.140 13 150.025 10.010 0 152.008 300.300 29 153.015 100.100 9 158.034 20.020 1 163.037 10.010 0 170.018 100.100 9 179.032 60.060 5 187.075 10.010 0 197.057 30.030 2 198.064 10.010 0 201.053 20.020 1 211.071 20.020 1 213.051 230.230 22 214.058 70.070 6 215.065 10.010 0 216.040 10.010 0 224.043 10.010 0 225.050 40.040 3 226.060 10.010 0 227.064 10.010 0 229.082 1001.001 99 230.086 100.100 9 239.065 10.010 0 241.046 110.110 10 242.053 720.721 71 243.057 100.100 9 252.037 160.160 15 253.045 880.881 87 254.048 120.120 11 255.060 40.040 3 257.076 90.090 8 261.071 10.010 0 267.059 10.010 0 269.040 680.681 67 270.047 2062.062 205 271.051 230.230 22 284.831 10.010 0 284.894 10.010 0 285.071 10000.000 999 285.391 10.010 0 285.602 10.010 0 286.074 1161.161 115 287.077 40.040 3 //