ACCESSION: MSBNK-BS-BS003958
RECORD_TITLE: Dihydrokaempferol; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.28)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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$LINK: CAS 480-20-6
CH$LINK: COMPTOX DTXSID50274279
CH$LINK: INCHIKEY PADQINQHPQKXNL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:662

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
//