MassBank Record: PB005728



 Xanthohumol; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005728
RECORD_TITLE: Xanthohumol; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2221
COMMENT: CONFIDENCE: confident structure

CH$NAME: Xanthohumol CH$NAME: (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C21H22O5 CH$EXACT_MASS: 354.14672 CH$SMILES: CC(=CCC1=C(C=C(C(=C1O)C(=O)C=CC2=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: INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N CH$LINK: PUBCHEM CID:639665
AC$INSTRUMENT: micrOTOF-Q AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0940000000-6983981e47a0f6af296b PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 151.035 10.010 0 178.911 10.010 0 179.031 10000.000 999 180.035 630.631 62 181.037 20.020 1 197.041 670.671 66 198.044 50.050 4 235.093 220.220 21 236.097 20.020 1 257.076 410.410 40 258.080 50.050 4 299.086 4644.645 463 300.089 700.701 69 301.093 20.020 1 355.148 190.190 18 356.151 40.040 3 //