ACCESSION: MSBNK-IPB_Halle-PB000241
RECORD_TITLE: Biochanin A; LC-ESI-QTOF; MS2; CE:15 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
CH$LINK: COMPTOX DTXSID1022394

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0090000000-b86a787abdddcc4cee12
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
285.076 10000.000 999
286.093 315.614 30
//