MassBank Record: BS003954



 Dihydrokaempferol; 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: BS003954
RECORD_TITLE: Dihydrokaempferol; LC-ESI-QTOF; MS2; CE:40 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 40 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: splash10-004i-0900000000-dac0431ed5084c21d19b PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 105.0354 23 23 107.0149 42 42 107.0514 43 43 109.0303 23 23 117.0356 43 43 119.0515 24 24 121.0308 50 50 124.0181 193 193 125.0265 999 999 126.0293 48 48 130.0439 86 86 131.0519 148 148 133.0311 150 150 134.0387 102 102 135.0464 96 96 137.0258 29 29 143.0516 48 48 145.0312 26 26 145.0675 26 26 149.0625 54 54 151.0055 216 216 152.0132 156 156 153.0206 72 72 155.0519 27 27 156.0597 36 36 157.0669 33 33 158.0390 38 38 159.0464 45 45 169.0678 39 39 171.0466 40 40 172.0541 31 31 173.0627 73 73 177.0583 439 439 178.0610 38 38 179.0004 21 21 185.0621 22 22 197.0618 25 25 199.0423 25 25 201.0578 53 53 213.0584 86 86 241.0529 42 42 //

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