ACCESSION: MSBNK-BS-BS003360
RECORD_TITLE: Kaempferol; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
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$FOCUSED_ION: PRECURSOR_M/Z 285.0415
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0950000000-580cab3c0e471a3f4e00
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  107.0140 96 96
  108.0214 181 181
  109.0295 181 181
  115.0555 100 100
  117.0346 748 748
  118.0398 86 86
  121.0287 101 101
  123.0094 72 72
  130.0425 157 157
  131.0507 242 242
  133.0317 166 166
  135.0153 217 217
  136.0173 96 96
  137.0257 134 134
  143.0501 330 330
  145.0313 373 373
  151.0050 150 150
  151.0086 150 150
  154.0428 128 128
  155.0502 148 148
  156.0566 211 211
  157.0537 314 314
  158.0405 142 142
  159.0450 420 420
  161.0262 327 327
  163.0061 155 155
  164.0121 117 117
  167.0513 127 127
  169.0488 78 78
  171.0455 296 296
  173.0361 99 99
  183.0453 167 167
  184.0520 170 170
  185.0607 375 375
  187.0404 371 371
  195.0456 78 78
  196.0520 94 94
  199.0403 128 128
  201.0566 93 93
  210.0324 81 81
  211.0413 288 288
  213.0419 81 81
  214.0290 97 97
  215.0371 85 85
  219.0320 77 77
  227.0350 601 601
  228.0418 126 126
  229.0503 378 378
  239.0349 551 551
  240.0399 166 166
  243.0311 124 124
  255.0290 373 373
  256.0356 123 123
  257.0430 73 73
  267.0306 196 196
  268.0377 107 107
  285.0415 999 999
  286.0433 180 180
//