MassBank Record: BS003069



 Resveratrol; LC-ESI-QTOF; MS2; CE:60 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003069
RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:60 eV; [M-H]-
DATE: 2017.12.01 (2013.11.15)
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$NAME: Resveratrol CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C14H12O3 CH$EXACT_MASS: 228.0786 CH$SMILES: C1(=C(C(=C(C(=C1/C(=C(/C2=C(C(=C(C(=C2[H])O[H])[H])O[H])[H])\[H])/[H])[H])[H])O[H])[H])[H] CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N CH$LINK: CAS 501-36-0 CH$LINK: COMPTOX DTXSID4031980
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8792-1505.17 AC$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$CHROMATOGRAPHY: RETENTION_TIME 386.4 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 227.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0900000000-9340e3fe04d435cf8475 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 115.0567 999 999 116.0480 295 295 117.0358 530 530 119.0536 301 301 //

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