MassBank Record: BS003038



 Biochanin A (5,7-dihydroxy-4'-methoxyisoflavone); LC-ESI-QTOF; MS2; CE:50 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003038
RECORD_TITLE: Biochanin A (5,7-dihydroxy-4'-methoxyisoflavone); LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (2013.08.01)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

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$LINK: INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N CH$LINK: CAS 491-80-5 CH$LINK: COMPTOX DTXSID1022394
AC$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 //

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