ACCESSION: MSBNK-BS-BS003083
RECORD_TITLE: 6-Prenylnaringenin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.16)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 6-Prenylnaringenin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₀H₂₀O₅
CH$EXACT_MASS: 340.1311
CH$SMILES: C(C(=C(C(C1=C(C(=C2C(=C1O[H])C(=O)C([C@]([H])(O2)C3=C(C(=C(C(=C3[H])[H])O[H])[H])[H])([H])[H])[H])O[H])([H])[H])[H])C([H])([H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3
CH$LINK: INCHIKEY YHWNASRGLKJRJJ-UHFFFAOYSA-N
CH$LINK: CAS 68236-13-5

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 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.88-1505.19
AC$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 1120.8 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 339.1281
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0940000000-459e8582c8b8f7edd4a9
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  119.0515 999 999
  120.0553 95 95
  131.0878 40 40
  133.0669 155 155
  134.0713 21 21
  137.0250 24 24
  151.0787 90 90
  175.0781 95 95
  176.0139 67 67
  191.0741 29 29
  219.0689 583 583
  220.0725 71 71
  233.0849 69 69
  245.0865 42 42
  339.1281 77 77
//