MassBank Record: MSBNK-IPB_Halle-PB005729
ACCESSION: MSBNK-IPB_Halle-PB005729
RECORD_TITLE: Xanthohumol; LC-ESI-QTOF; MS2; CE:20 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)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$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0900000000-cee69c093feb8d9b8aa3
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
151.037 40.080 3
161.018 10.020 0
178.899 10.020 0
179.031 10000.000 999
180.035 691.383 68
181.038 10.020 0
197.042 651.303 64
198.045 40.080 3
235.092 80.160 7
257.076 360.721 35
258.080 40.080 3
299.087 340.681 33
300.089 50.100 4
//
system version 2.2.6-SNAPSHOT