ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000174
RECORD_TITLE: Kaempferol; LC-ESI-ITFT; MS2; CE 55 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55eV
AC$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 800.875 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$SPLASH: splash10-000i-0290000000-f78d255a84a12631f15c
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
78.284004 2237.61084 1
80.036087 2361.092285 1
86.81057 2584.223877 1
88.082375 2695.275146 1
88.744484 2141.23584 1
92.331909 2295.414551 1
93.610199 2760.306152 1
94.39579 2070.424805 1
100.85656 2284.549805 1
103.053963 5156.021973 3
105.033188 11623.685547 6
107.049614 4057.009033 2
111.007256 33412.882812 17
118.115791 2558.39502 1
121.028091 135011.46875 68
127.038567 6869.217773 3
129.06958 12116.804688 6
133.028152 102234.875 51
135.043594 7085.170898 4
137.023087 49160.105469 25
139.313629 2583.138428 1
141.069382 8880.013672 4
145.064545 49472.914062 25
147.043732 48220.546875 24
153.01799 253156.453125 127
154.018326 2304.216797 1
157.064667 45482.867188 23
161.022736 6928.199707 3
165.018036 456251.875 229
169.064468 23873.548828 12
169.484238 2550.325195 1
171.043823 32733.710938 16
173.058456 4096.602539 2
175.038925 17203.615234 9
177.054825 6441.969238 3
183.028809 12170.895508 6
185.059494 72154.71875 36
188.447784 3529.506348 2
189.054504 28666.023438 14
194.020996 5441.333008 3
197.059647 91461.34375 46
199.03894 20316.283203 10
201.054169 5974.878418 3
203.070419 29265.441406 15
212.924042 3205.712646 2
213.054489 460894.4375 231
214.057709 10781.635742 5
215.068405 3037.593262 2
217.048264 5357.552734 3
225.054993 11945.5625 6
227.03418 2859.783203 1
229.049088 3706.021484 2
231.065216 154922.234375 78
232.068558 3947.252441 2
240.891937 4413.235352 2
241.049377 494903.15625 248
242.052933 11868.40918 6
243.065231 27882.535156 14
245.044189 18427.037109 9
258.052307 231805.34375 116
259.059662 97257.875 49
269.044556 106831.007812 54
270.04895 3367.868408 2
286.696381 2961.317627 1
286.849426 5375.887695 3
287.055145 980746.0 492
287.267853 3718.172852 2
287.705994 5349.692871 3
287.850067 11213.041992 6
288.058075 1990858.0 999
288.269775 7959.696777 4
288.609863 4350.592285 2
//
