ACCESSION: MSBNK-BS-BS003120
RECORD_TITLE: Desmethylxanthohumol; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.09.05)
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.034
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8715-3005.33
AC$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$FOCUSED_ION: PRECURSOR_M/Z 339.121
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0940000000-46dc70d70ca70dcf01b4
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  107.049 22 22
  109.065 66 66
  119.049 999 999
  120.052 70 70
  131.085 29 29
  132.092 21 21
  133.065 208 208
  134.068 27 27
  145.029 24 24
  149.061 25 25
  151.076 106 106
  175.074 91 91
  176.009 102 102
  177.016 32 32
  190.025 22 22
  191.071 33 33
  219.064 702 702
  220.067 115 115
  233.081 95 95
  245.080 57 57
  246.089 23 23
  339.121 85 85
  340.127 22 22
//