ACCESSION: MSBNK-IPB_Halle-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$LINK: PUBCHEM CID:5280373
CH$LINK: COMPTOX DTXSID1022394

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
//