ACCESSION: MSBNK-BS-BS003954
RECORD_TITLE: Dihydrokaempferol; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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
//