MassBank Record: CE000109



 Xanthohumol; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000109
RECORD_TITLE: Xanthohumol; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
DATE: 2016.01.19 (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
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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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$CHROMATOGRAPHY: RETENTION_TIME 1108.73 s AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 355.15400 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0190000000-c3d920598c6526bdb0ba PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 104.210976 1112.998047 1 112.977188 1335.245972 1 113.705765 1190.814697 1 122.794769 1115.299194 1 123.350853 1829.441895 1 147.044205 2494.409668 1 149.991898 1192.69873 1 159.858566 1097.001465 1 178.314789 1193.119141 1 179.033768 432203.5 212 180.036987 7911.810547 4 193.048904 1680.299194 1 204.610825 1067.945068 1 220.616592 1649.376587 1 235.096695 154114.203125 76 236.09964 2554.555176 1 257.081665 6203.212402 3 260.202057 1141.772461 1 267.001068 2374.375 1 298.160187 2560.185059 1 298.527679 6637.492676 3 298.71933 4638.262695 2 299.0914 2036618.875 999 299.463562 3190.232666 2 299.65686 4362.106445 2 299.906006 1110.869507 1 300.094147 45102.589844 22 302.427368 1509.767578 1 313.143036 2646.121094 1 336.733215 1382.710205 1 356.157379 30630.193359 15 360.073395 1174.250244 1 //