MassBank Record: CE000110



 Xanthohumol; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000110
RECORD_TITLE: Xanthohumol; LC-ESI-ITFT; MS2; CE 55 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 55eV 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$CHROMATOGRAPHY: RETENTION_TIME 1109.47 s AC$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$SPLASH: splash10-0002-0290000000-a3b357466ef6c20fc37d PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 95.106125 1076.502808 1 118.95874 1143.372559 1 120.067192 1296.970337 1 123.4935 1128.785156 1 127.378456 1069.40979 1 128.032394 1248.204834 1 139.172211 1286.564209 1 147.043594 3271.918213 2 163.379791 1260.718872 1 163.760895 1013.368469 1 167.143692 1208.479858 1 167.402588 1069.207642 1 175.085724 1258.599731 1 179.033661 514309.03125 241 179.293228 2128.955811 1 180.036774 12317.729492 6 224.808563 1126.807617 1 235.096481 156068.859375 73 236.099258 2949.69458 1 257.080475 6934.930176 3 266.997772 3064.977539 1 286.881958 1129.31897 1 298.159912 2361.549316 1 298.530701 10718.271484 5 299.091217 2135484.75 999 299.652924 7777.04834 4 300.094055 56107.421875 26 313.144775 3236.720459 2 //