ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000173
RECORD_TITLE: Kaempferol; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11)
AUTHORS: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Kaempferol
CH$COMPOUND_CLASS: Natural Product; Benzopyran
CH$FORMULA: C₁₅H₁₀O₆
CH$EXACT_MASS: 286.04774
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$LINK: PUBCHEM CID:5280863
CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7020768

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 800.534 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 287.05502
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0290000000-032b7b0b7736323166fa
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  75.16407 5862.627441 1
  84.387077 5833.800293 1
  85.816673 5124.8125 1
  97.108566 5324.170898 1
  103.054893 11151.911133 2
  105.03299 35287.84375 6
  107.049049 12242.634766 2
  111.007195 68004.929688 11
  121.02803 279152.0625 46
  127.038345 11815.051758 2
  129.069397 24813.763672 4
  133.028015 216227.9375 35
  134.910172 5463.040527 1
  135.043152 12610.682617 2
  137.023041 103529.882812 17
  141.069672 20003.289062 3
  145.064407 110495.992188 18
  147.043777 116611.679688 19
  147.16539 4851.350586 1
  153.017853 558196.4375 91
  157.064484 116421.984375 19
  161.023239 14390.478516 2
  164.857788 7537.937012 1
  165.017899 1008413.25 164
  165.260071 5787.651855 1
  166.023865 7853.511719 1
  169.064468 58121.445312 9
  171.043701 74785.523438 12
  173.022583 8006.867188 1
  175.038696 41124.761719 7
  177.054153 12100.074219 2
  183.028275 23152.142578 4
  185.059296 171599.390625 28
  189.054199 57233.253906 9
  194.020813 10694.367188 2
  197.059509 202242.3125 33
  199.038727 43934.589844 7
  201.054703 12779.016602 2
  203.033539 61072.515625 10
  213.054321 1057829.375 173
  217.048813 12870.708008 2
  220.625671 6766.685547 1
  223.040909 6610.767578 1
  223.908463 5078.064941 1
  225.054062 24530.019531 4
  229.049881 9803.944336 2
  231.065018 315526.15625 51
  240.526062 5938.482422 1
  241.049194 1073994.625 175
  241.471512 5870.469238 1
  243.065063 63484.363281 10
  244.177734 6667.450195 1
  245.043564 36870.875 6
  258.052002 491532.5625 80
  259.059875 201354.359375 33
  269.044434 212823.046875 35
  286.37384 7275.072754 1
  286.504028 35039.589844 6
  286.697906 13027.943359 2
  286.842499 39919.128906 7
  287.054688 6126017.5 999
  287.265503 23661.691406 4
  287.41571 12146.801758 2
  287.608673 21860.509766 4
  288.05777 1239180.875 202
//