ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000111
RECORD_TITLE: Xanthohumol; LC-ESI-ITFT; MS2; CE 70 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 70eV
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$CHROMATOGRAPHY: RETENTION_TIME 1110.21 s
AC$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$SPLASH: splash10-0002-0290000000-a6fb7803116d7827f288
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  102.827988 1021.004761 1
  104.606964 998.664612 1
  105.644608 1177.512085 1
  122.052383 1371.916504 1
  122.437096 1229.966187 1
  123.350975 1762.40686 1
  127.86235 1113.005737 1
  147.0439 1885.37915 1
  178.774139 2029.97168 1
  179.033676 515918.6875 262
  179.137558 1596.003174 1
  179.296524 1283.054077 1
  180.036758 5990.868164 3
  208.766281 1338.239136 1
  234.642334 1141.185181 1
  235.096527 139326.765625 71
  236.09877 1750.896851 1
  254.087692 1269.900879 1
  257.080994 6760.060547 3
  266.998993 3455.351318 2
  273.478333 1225.57666 1
  280.577271 1206.706787 1
  298.154572 1634.830078 1
  299.091248 1966567.625 999
  299.651093 7260.937988 4
  300.094269 29402.404297 15
  302.433929 1466.545288 1
  313.141632 2193.021729 1
//