ACCESSION: MSBNK-BS-BS003362
RECORD_TITLE: Kaempferol; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.19)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Kaempferol
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₀O₆
CH$EXACT_MASS: 286.0477
CH$SMILES: C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])O[H])[H])[H])O[H])[H])[H]
CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
CH$LINK: CAS 520-18-3
CH$LINK: COMPTOX DTXSID7020768
CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5280863

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 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.878-1505.17
AC$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 588.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 285
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-066r-0930000000-f40d69c592d60004cae0
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  108.0221 139 139
  109.0297 182 182
  117.0346 999 999
  119.0489 120 120
  130.0419 151 151
  131.0508 164 164
  132.0263 127 127
  133.0297 120 120
  135.0218 129 129
  141.0337 118 118
  143.0504 235 235
  145.0315 183 183
  154.0433 103 103
  156.0589 112 112
  157.0455 113 113
  158.0371 292 292
  159.0459 207 207
  161.0277 179 179
  167.0518 103 103
  171.0449 132 132
  182.0368 133 133
  183.0459 238 238
  187.0383 163 163
  210.0314 116 116
  211.0382 171 171
  227.0357 487 487
  228.0410 102 102
  239.0347 192 192
  255.0296 288 288
  267.0312 140 140
//