ACCESSION: MSBNK-BS-BS003957
RECORD_TITLE: Dihydrokaempferol; LC-ESI-QTOF; MS
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8482-1505.12
AC$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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0090000000-d5acb1405d586360cbd5
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  125.0255 2 2
  151.0049 1 1
  243.0692 31 31
  244.0719 4 4
  259.0649 277 277
  260.0680 34 34
  261.0695 5 5
  269.0485 8 8
  270.0510 1 1
  287.0276 3 3
  287.0597 999 999
  287.0997 2 2
  287.3602 12 12
  287.5693 11 11
  287.5964 20 20
  288.0637 254 254
  289.0654 29 29
  290.0668 3 3
  575.1273 23 23
  576.1297 8 8
  577.1328 2 2
  597.1079 15 15
  598.1100 5 5
  599.1127 1 1
  601.5826 1 1
  863.1948 5 5
  864.1978 2 2
  901.1381 1 1
  1151.2639 1 1
  1151.7689 1 1
  1204.1731 3 3
  1205.1735 2 2
//