ACCESSION: MSBNK-BS-BS003038
RECORD_TITLE: Biochanin A (5,7-dihydroxy-4'-methoxyisoflavone); LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 883.03 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 283
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03yr-0790000000-5a2ccc494db05b9e19e7
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  104.030 47 47
  107.018 70 70
  117.038 42 42
  121.033 23 23
  123.049 20 20
  130.045 26 26
  132.026 569 569
  133.030 46 46
  134.042 64 64
  135.012 47 47
  141.041 39 39
  142.047 25 25
  143.054 62 62
  151.010 31 31
  154.047 50 50
  155.056 44 44
  156.064 20 20
  167.056 257 257
  168.060 38 38
  178.049 20 20
  179.057 36 36
  180.063 19 19
  182.043 37 37
  183.051 232 232
  184.057 82 82
  195.051 313 313
  196.057 49 49
  199.047 20 20
  210.040 50 50
  211.047 999 999
  212.052 150 150
  213.055 24 24
  223.047 163 163
  224.052 48 48
  226.035 33 33
  239.043 701 701
  240.048 107 107
  241.049 29 29
  267.038 500 500
  268.043 121 121
  269.050 20 20
//