ACCESSION: MSBNK-BS-BS003119
RECORD_TITLE: Desmethylxanthohumol; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.09.04)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Desmethylxanthohumol
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₀H₂₀O₅
CH$EXACT_MASS: 340.1311
CH$SMILES: C(C(=C(C(C1=C(C(=C(C(=C1O[H])C(=O)/C(=C(/C2=C(C(=C(C(=C2[H])[H])O[H])[H])[H])\[H])/[H])O[H])[H])O[H])([H])[H])[H])C([H])([H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/b10-6+
CH$LINK: CAS 115063-39-3
CH$LINK: INCHIKEY FUSADYLVRMROPL-UXBLZVDNSA-N
CH$LINK: PUBCHEM CID:6443339

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8811-3005.5
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 1126.2 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0009000000-6bfe956898b4539e080e
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  219.0669 8 8
  339.1251 999 999
  340.1284 176 176
  341.1307 21 21
//