ACCESSION: MSBNK-BS-BS003037
RECORD_TITLE: Biochanin A (5,7-dihydroxy-4'-methoxyisoflavone); LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022
AC$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 882.865 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 283.0686
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014r-0190000000-7f6a864949fd18a14e8b
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  104.0314 19 19
  107.0175 19 19
  132.0261 263 263
  133.0298 22 22
  134.0420 25 25
  135.0137 44 44
  142.0463 8 8
  143.0550 8 8
  151.0085 28 28
  154.0467 22 22
  155.0560 8 8
  167.0560 39 39
  168.0623 17 17
  170.0429 8 8
  171.0515 8 8
  180.0639 10 10
  183.0500 30 30
  184.0587 42 42
  195.0516 98 98
  196.0573 44 44
  198.0375 17 17
  199.0447 8 8
  211.0471 327 327
  212.0530 80 80
  213.0553 9 9
  222.0381 10 10
  223.0476 168 168
  224.0538 91 91
  225.0577 11 11
  226.0344 68 68
  227.0386 10 10
  239.0428 958 958
  240.0492 256 256
  241.0524 33 33
  250.0350 14 14
  251.0418 13 13
  267.0384 999 999
  268.0456 850 850
  269.0489 95 95
  270.0499 9 9
//