ACCESSION: MSBNK-BS-BS003955
RECORD_TITLE: Dihydrokaempferol; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$SPLASH: splash10-003r-0900000000-17240f5d8dec7fce6d9a
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  105.0357 60 60
  107.0151 88 88
  107.0514 119 119
  109.0304 58 58
  117.0359 240 240
  119.0517 91 91
  121.0310 149 149
  124.0182 341 341
  125.0261 999 999
  126.0291 55 55
  129.0360 60 60
  130.0440 415 415
  131.0515 286 286
  132.0230 192 192
  133.0310 433 433
  134.0384 300 300
  135.0462 173 173
  137.0257 57 57
  143.0519 217 217
  145.0313 61 61
  145.0675 52 52
  149.0621 76 76
  151.0051 266 266
  152.0124 82 82
  153.0207 65 65
  154.0436 58 58
  155.0514 73 73
  156.0594 73 73
  158.0389 97 97
  159.0457 68 68
  167.0523 65 65
  169.0678 97 97
  171.0470 116 116
  172.0548 52 52
  177.0575 190 190
  185.0623 55 55
  213.0579 83 83
//