MassBank Record: BS003001



 8-Prenylnaringenin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003001
RECORD_TITLE: 8-Prenylnaringenin; LC-ESI-QTOF; MS2; CE:20 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 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.013 AC$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$FOCUSED_ION: PRECURSOR_M/Z 339.1281 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-000i-0039000000-1a68000feccaaebcdb67 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 119.0516 94 94 219.0694 284 284 220.0725 36 36 233.0859 30 30 245.0850 45 45 339.1281 999 999 340.1314 144 144 341.1337 25 25 //

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