ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000108
RECORD_TITLE: Xanthohumol; 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$NAME: Xanthohumol
CH$COMPOUND_CLASS: Natural Product; Benzopyran
CH$FORMULA: C₂₁H₂₂O₅
CH$EXACT_MASS: 354.14672
CH$SMILES: CC(=CCC1=C(C=C(C(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)O)C
CH$IUPAC: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
CH$LINK: PUBCHEM CID:639665
CH$LINK: INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N
CH$LINK: COMPTOX DTXSID00893171

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$CHROMATOGRAPHY: RETENTION_TIME 1108.02 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 355.15400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0190000000-ec80f253f42d34e79be9
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  102.592468 1157.764038 1
  118.9104 1193.046387 1
  147.044022 3669.100098 2
  148.098907 1186.560669 1
  178.774826 1931.752808 1
  179.033676 387363.0 197
  220.612366 1437.692627 1
  235.096512 154397.515625 78
  246.242004 1142.064575 1
  257.081177 4649.904785 2
  267.000824 2091.54834 1
  268.019806 1325.570435 1
  288.696045 1112.158569 1
  298.152283 1781.121216 1
  298.530273 8553.362305 4
  299.091248 1966292.875 999
  299.54895 2024.807983 1
  299.651306 5465.243164 3
  299.777313 1800.234375 1
  300.09375 6008.587891 3
  302.426392 1965.046265 1
  313.144135 2033.546387 1
  355.153412 31576.470703 16
  356.156982 109110.59375 55
  391.700897 1572.272705 1
//