ACCESSION: MSBNK-BS-BS003079
RECORD_TITLE: 6,8-Diprenylnaringenin; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.07.03)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 6,8-Diprenylnaringenin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₅H₂₈O₅
CH$EXACT_MASS: 408.1937
CH$SMILES: O=C1C=2C(O[C@]([H])(C=3C(=C(C(O[H])=C(C3[H])[H])[H])[H])C1([H])[H])=C(C(O[H])=C(C2O[H])C(C(=C(C([H])([H])[H])C([H])([H])[H])[H])([H])[H])C(C(=C(C([H])([H])[H])C([H])([H])[H])[H])([H])[H]
CH$IUPAC: InChI=1S/C25H28O5/c1-14(2)5-11-18-23(28)19(12-6-15(3)4)25-22(24(18)29)20(27)13-21(30-25)16-7-9-17(26)10-8-16/h5-10,21,26,28-29H,11-13H2,1-4H3/t21-/m0/s1
CH$LINK: CAS 68236-11-3
CH$LINK: COMPTOX DTXSID20218408
CH$LINK: INCHIKEY HCNLDGTUMBOHKT-NRFANRHFSA-N
CH$LINK: PUBCHEM CID:124035

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 0.0091
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-3000
AC$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 1438.2 sec

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

PK$SPLASH: splash10-0a4i-0000900000-44d2ab7f3397cb160d5b
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  304.9139 2 2
  381.1341 9 9
  382.1387 2 2
  407.1871 999 999
  408.1904 285 285
  409.1925 48 48
  410.1956 6 6
//