MassBank Record: MSBNK-IPB_Halle-PB004941
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
//