ACCESSION: MSBNK-BS-BS003039
RECORD_TITLE: Biochanin A (5,7-dihydroxy-4'-methoxyisoflavone); LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.08.01)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Biochanin A (5,7-dihydroxy-4'-methoxyisoflavone)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₆H₁₂O₅
CH$EXACT_MASS: 284.0685
CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2=C(OC3=C(C(=C(C(=C3C2=O)O[H])[H])O[H])[H])[H])[H])[H])([H])([H])[H]
CH$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$LINK: CAS 491-80-5
CH$LINK: COMPTOX DTXSID1022394
CH$LINK: INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5280373

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.024
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8785-3005.4
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 882.699 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 283.07
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0090000000-1469c7dc6efca44dce49
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  132.026 18 18
  133.030 2 2
  135.014 6 6
  151.008 3 3
  153.023 1 1
  167.056 1 1
  168.063 1 1
  180.064 2 2
  183.048 1 1
  184.059 3 3
  195.051 3 3
  196.059 7 7
  197.065 1 1
  198.038 2 2
  211.047 19 19
  212.053 9 9
  213.056 2 2
  222.040 1 1
  223.047 21 21
  224.054 25 25
  225.059 3 3
  226.034 18 18
  227.038 3 3
  239.043 155 155
  240.050 67 67
  241.052 8 8
  242.056 1 1
  250.034 4 4
  267.039 200 200
  268.019 2 2
  268.047 999 999
  268.078 2 2
  269.049 125 125
  270.051 11 11
  271.054 1 1
  283.070 50 50
  284.073 6 6
  285.077 1 1
//