MassBank Record: BS003003



 8-Prenylnaringenin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003003
RECORD_TITLE: 8-Prenylnaringenin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (2013.11.16)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: 8-Prenylnaringenin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C20H20O5 CH$EXACT_MASS: 340.1311 CH$SMILES: C(C(=C(C(C1=C(C(=C(C2=C1O[C@@]([H])(C(C2=O)([H])[H])C3=C(C(=C(C(=C3[H])[H])O[H])[H])[H])O[H])[H])O[H])([H])[H])[H])C([H])([H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1 CH$LINK: INCHIKEY LPEPZZAVFJPLNZ-SFHVURJKSA-N CH$LINK: CAS 53846-50-7 CH$LINK: COMPTOX DTXSID60333083
AC$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 94.8794-1505.18 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 952.8 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 339.1277 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0930000000-4487926a00e47414c95a PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 119.0516 999 999 120.0553 73 73 131.0880 43 43 133.0678 247 247 134.0715 29 29 137.0252 25 25 145.0341 23 23 151.0777 120 120 164.0146 24 24 175.0784 92 92 176.0132 96 96 177.0266 23 23 191.0731 29 29 219.0692 523 523 220.0732 56 56 233.0851 65 65 245.0863 47 47 339.1277 69 69 //

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