ACCESSION: MSBNK-IPB_Halle-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)OC)C(=O)/C=C/C2=CC=C(C=C2)O)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$LINK: PUBCHEM CID:639665
CH$LINK: COMPTOX DTXSID00893171

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
//