ACCESSION: MSBNK-IPB_Halle-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$LINK: PUBCHEM CID:5280373
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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
//