ACCESSION: MSBNK-BS-BS003081
RECORD_TITLE: 6,8-Diprenylnaringenin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.01.10)
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8803-1505.2
AC$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 1440.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 407.1852
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0290300000-748b87f10e198b7761d2
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  119.0504 298 298
  133.0630 26 26
  219.1393 26 26
  243.1383 125 125
  244.0716 45 45
  259.1338 47 47
  261.1508 45 45
  287.1277 999 999
  288.1312 144 144
  301.1461 64 64
  313.1425 54 54
  407.1852 520 520
  408.1877 73 73
//