ACCESSION: MSBNK-Washington_State_Univ-BML00274
RECORD_TITLE: Kaempferol; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.010

CH$NAME: Kaempferol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₀O₆
CH$EXACT_MASS: 286.047738
CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
CH$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: CHEMSPIDER 4444395
CH$LINK: PUBCHEM CID:5280863
CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7020768

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$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: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.453
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 159
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0404
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0920000000-72845abdac54d84d1391
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  100.4873 24 43
  103.0552 34 61
  105.0354 69 124
  107.0173 97 174
  108.0217 372 666
  108.0467 26 47
  109.0292 139 249
  115.0566 75 134
  117.0341 356 637
  117.0632 40 72
  119.0137 58 104
  119.0501 42 75
  120.0228 128 229
  121.0272 180 322
  123.0108 58 104
  123.7443 28 50
  127.0496 66 118
  129.0327 102 183
  129.0642 47 84
  131.0463 232 415
  132.0237 72 129
  132.0352 30 54
  133.0315 64 115
  135.0083 153 274
  135.0417 72 129
  136.0141 41 73
  137.0248 127 227
  141.0345 36 64
  143.0492 219 392
  145.0262 245 439
  147.0394 24 43
  147.7113 23 41
  148.9871 22 39
  149.0254 22 39
  151.002 106 190
  151.0428 47 84
  154.0409 68 122
  155.047 113 202
  155.061 31 56
  156.0573 141 252
  157.0273 120 215
  157.0623 209 374
  158.0379 240 430
  159.0448 558 999
  159.5159 21 38
  161.0257 229 410
  161.0529 46 82
  163.0043 32 57
  164.0064 53 95
  167.0502 184 329
  168.0525 88 158
  170.0357 74 132
  171.0446 134 240
  173.0247 78 140
  175.041 21 38
  182.0342 115 206
  183.0454 157 281
  183.0654 23 41
  184.0523 57 102
  185.0313 67 120
  185.0621 133 238
  187.0384 266 476
  189.051 72 129
  190.9959 48 86
  195.0394 94 168
  196.05 44 79
  197.0204 48 86
  197.0601 27 48
  198.0311 93 167
  199.0374 45 81
  201.0517 43 77
  201.0669 69 124
  210.0323 77 138
  211.0398 179 320
  211.0709 26 47
  213.0524 105 188
  214.0281 58 104
  226.0378 25 45
  227.0267 132 236
  227.0498 31 56
  227.1762 22 39
  229.0498 154 276
  230.0176 24 43
  238.0136 33 59
  239.0238 37 66
  239.0408 85 152
  240.0419 129 231
  243.0174 26 47
  255.0292 178 319
  267.0224 57 102
  284.0261 39 70
  285.0413 167 299
//