ACCESSION: MSBNK-BS-BS003082
RECORD_TITLE: 6,8-Diprenylnaringenin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
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$FOCUSED_ION: PRECURSOR_M/Z 407.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0950000000-f783637c2d4dd348fc94
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  119.0501 999 999
  120.0522 112 112
  133.0677 97 97
  219.1361 56 56
  229.0665 75 75
  243.1353 122 122
  245.0898 58 58
  259.1318 59 59
  287.1266 282 282
  288.1317 56 56
  301.1434 59 59
//