MassBank Record: BS003039



 Biochanin A (5,7-dihydroxy-4'-methoxyisoflavone); LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003039
RECORD_TITLE: Biochanin A (5,7-dihydroxy-4'-methoxyisoflavone); LC-ESI-QTOF; MS2; CE:30 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 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 //

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