ACCESSION: MSBNK-BS-BS003959
RECORD_TITLE: Dihydrokaempferol; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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
//