MassBank Record: BS003070



 Resveratrol; 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: BS003070
RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8792-1505.17 AC$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 227.0747 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0590000000-4a9b53d6aad6ed8189d2 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 119.0515 24 24 141.0727 27 27 143.0521 140 140 157.0674 34 34 159.0838 40 40 182.0751 23 23 183.0825 71 71 185.0637 241 241 186.0655 29 29 227.0747 999 999 228.0774 101 101 //

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