ACCESSION: MSBNK-BS-BS003071
RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.15)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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: CAS 501-36-0
CH$LINK: COMPTOX DTXSID4031980
CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N
CH$LINK: PUBCHEM CID:445154

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022
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$SPLASH: splash10-00kf-0900000000-b0f6bf3388d96335d77e
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  115.0571 624 624
  117.0365 273 273
  119.0508 196 196
  143.0526 999 999
  144.0555 187 187
//