ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000172
RECORD_TITLE: Kaempferol; LC-ESI-ITFT; MS2; CE 35 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 35eV
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$CHROMATOGRAPHY: RETENTION_TIME 800.153 s
AC$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$SPLASH: splash10-000i-0090000000-5c6955988d1c2b57249a
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  106.735619 3323.06665 1
  107.3097 2923.055908 1
  111.007378 20293.875 3
  121.028152 78202.015625 13
  124.270256 3389.218994 1
  129.069489 5952.327637 1
  133.028168 61508.113281 10
  137.023239 26370.722656 4
  141.069382 5162.681152 1
  145.064575 25813.632812 4
  147.044052 28809.833984 5
  149.030182 3183.446289 1
  153.018066 158751.671875 26
  157.064484 25714.367188 4
  165.018143 283472.75 46
  169.064209 13881.293945 2
  171.043945 17529.884766 3
  175.039108 8554.688477 1
  177.05603 5183.334473 1
  185.059692 36724.613281 6
  189.054428 19097.652344 3
  192.799942 3556.005859 1
  194.021423 3868.975098 1
  197.059418 57878.367188 9
  199.03862 10546.195312 2
  203.070526 14424.802734 2
  205.057449 3300.708252 1
  213.054657 271126.90625 44
  214.056732 4562.757812 1
  216.896057 3333.070557 1
  217.052429 4210.347168 1
  225.051758 5728.804688 1
  227.025009 4110.403809 1
  228.642319 3576.346924 1
  231.065277 89544.140625 14
  239.75856 3758.481934 1
  241.04953 300909.40625 48
  242.052643 5722.472656 1
  243.065277 17434.478516 3
  245.04454 10681.177734 2
  258.05246 133904.75 22
  259.059998 55729.304688 9
  269.044861 69443.34375 11
  286.137665 4506.974609 1
  287.055176 6201999.5 999
  287.596283 16860.236328 3
  288.057953 2403216.75 387
  288.274567 9253.088867 1
  288.599152 3900.516846 1
  288.613892 3774.44751 1
//