MassBank Record: BS003037



 Biochanin A (5,7-dihydroxy-4'-methoxyisoflavone); LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003037
RECORD_TITLE: Biochanin A (5,7-dihydroxy-4'-methoxyisoflavone); LC-ESI-QTOF; MS2; CE:40 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 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 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)