MassBank Record: PB004941



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

ACCESSION: PB004941
RECORD_TITLE: Xanthohumol; LC-ESI-QQ; MS2; CE:15 eV; [M-H]-
DATE: 2016.01.19 (Created 2009.05.12, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 4121
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$COMPOUND_CLASS: Natural Product; Chalcones CH$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: TSQ QUANTUM AM AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0029000000-5292b3ba1142d29c7386 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 119.000 524.912 51 131.000 11.127 0 145.000 16.928 0 165.000 21.230 1 173.000 12.592 0 175.000 20.082 1 189.000 37.306 2 190.000 21.136 1 218.000 72.753 6 233.000 2227.395 221 247.000 48.829 3 283.000 25.076 1 295.000 61.107 5 309.000 19.701 0 310.000 11.291 0 311.000 11.621 0 321.000 12.995 0 338.000 18.063 0 353.000 10000.000 999 //