MassBank Record: BS003959



 Dihydrokaempferol; 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: BS003959
RECORD_TITLE: Dihydrokaempferol; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (2014.08.28)
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$NAME: Dihydrokaempferol CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H12O6 CH$EXACT_MASS: 288.0634 CH$SMILES: C1(=C(C(=C(C(=C1C2(C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])(O[H])[H])[H])[H])[H])O[H])[H])[H] CH$IUPAC: InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H CH$LINK: INCHIKEY PADQINQHPQKXNL-UHFFFAOYSA-N CH$LINK: CAS 480-20-6 CH$LINK: COMPTOX DTXSID50274279
AC$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: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8485-1505.12 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 349.8 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 287.0594 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0910000000-d8e3d996ea29ae16f181 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 107.0150 23 23 109.0307 12 12 121.0310 17 17 124.0181 52 52 125.0265 999 999 126.0293 45 45 130.0436 14 14 131.0518 44 44 133.0312 49 49 134.0384 27 27 135.0466 38 38 137.0258 11 11 149.0622 17 17 151.0059 195 195 152.0135 187 187 153.0206 64 64 156.0597 17 17 157.0673 27 27 158.0390 10 10 159.0468 28 28 165.0208 13 13 172.0548 21 21 173.0631 78 78 175.0419 17 17 176.0134 11 11 177.0584 418 418 178.0611 33 33 179.0005 20 20 180.0078 12 12 197.0627 15 15 199.0419 10 10 199.0786 12 12 200.0493 10 10 201.0583 79 79 203.0371 16 16 213.0584 38 38 215.0738 51 51 219.0681 17 17 225.0583 20 20 241.0534 57 57 243.0686 31 31 259.0646 140 140 260.0671 19 19 269.0486 44 44 //

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