MassBank Record: PB005708



 Biochanin A; 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: PB005708
RECORD_TITLE: Biochanin A; LC-ESI-QTOF; MS2; CE:15 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 15 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0090000000-58e07837f69d383b057c PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 123.043 10.020 0 149.022 20.040 1 152.008 30.060 2 153.017 10.020 0 170.019 10.020 0 213.051 20.040 1 229.083 180.361 17 230.086 10.020 0 241.047 10.020 0 242.054 70.140 6 252.038 20.040 1 253.046 140.281 13 254.049 10.020 0 257.076 40.080 3 269.040 80.160 7 270.048 390.782 38 271.051 30.060 2 285.071 10000.000 999 285.342 10.020 0 285.434 10.020 0 286.075 1192.385 118 287.077 40.080 3 //