MassBank Record: BS003955



 Dihydrokaempferol; 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: BS003955
RECORD_TITLE: Dihydrokaempferol; LC-ESI-QTOF; MS2; CE:50 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 50 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021 AC$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$FOCUSED_ION: PRECURSOR_M/Z 287.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-003r-0900000000-17240f5d8dec7fce6d9a PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 105.0357 60 60 107.0151 88 88 107.0514 119 119 109.0304 58 58 117.0359 240 240 119.0517 91 91 121.0310 149 149 124.0182 341 341 125.0261 999 999 126.0291 55 55 129.0360 60 60 130.0440 415 415 131.0515 286 286 132.0230 192 192 133.0310 433 433 134.0384 300 300 135.0462 173 173 137.0257 57 57 143.0519 217 217 145.0313 61 61 145.0675 52 52 149.0621 76 76 151.0051 266 266 152.0124 82 82 153.0207 65 65 154.0436 58 58 155.0514 73 73 156.0594 73 73 158.0389 97 97 159.0457 68 68 167.0523 65 65 169.0678 97 97 171.0470 116 116 172.0548 52 52 177.0575 190 190 185.0623 55 55 213.0579 83 83 //

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