MassBank Record: BS003958



 Dihydrokaempferol; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003958
RECORD_TITLE: Dihydrokaempferol; LC-ESI-QTOF; MS2; CE:20 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 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 AC$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$FOCUSED_ION: PRECURSOR_M/Z 287.0576 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a6r-0590000000-be37c559aeb1a6bd9f11 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 109.0290 6 6 124.0159 6 6 125.0246 722 722 126.0276 31 31 133.0292 12 12 135.0448 7 7 151.0039 85 85 152.0114 87 87 153.0185 26 26 156.0576 6 6 157.0654 11 11 159.0446 9 9 173.0604 19 19 177.0561 84 84 178.0587 7 7 178.9986 29 29 180.0064 44 44 181.0124 7 7 199.0762 29 29 201.0562 85 85 202.0589 9 9 203.0349 15 15 215.0716 48 48 216.0746 6 6 219.0667 39 39 225.0558 11 11 241.0512 27 27 243.0674 213 213 244.0701 27 27 245.0458 9 9 259.0626 999 999 260.0656 115 115 261.0667 9 9 269.0462 56 56 270.0491 8 8 287.0576 233 233 288.0603 35 35 //

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