ACCESSION: MSBNK-Washington_State_Univ-BML00267
RECORD_TITLE: Kaempferol; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 285
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0404
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0190000000-4da721dda077e5912067
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  107.0187 94 10
  108.0193 48 5
  131.0536 59 6
  135.0077 116 12
  137.0243 101 10
  142.0284 60 6
  147.0111 102 11
  151.0054 230 24
  159.0388 73 8
  163.0044 48 5
  167.0552 99 10
  167.8625 69 7
  169.0666 111 12
  172.6648 103 11
  173.019 177 18
  185.0623 150 16
  187.043 162 17
  188.1568 73 8
  197.0607 69 7
  213.0527 96 10
  214.0256 70 7
  215.0297 122 13
  229.054 188 19
  239.0414 64 7
  240.034 93 10
  255.0367 90 9
  267.9402 56 6
  268.046 52 5
  284.9227 82 8
  284.9954 100 10
  285.04 9642 999
//