ACCESSION: MSBNK-Washington_State_Univ-BML00681
RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.730

CH$NAME: Resveratrol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₂O₃
CH$EXACT_MASS: 228.078644
CH$SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O
CH$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: CHEMSPIDER 392875
CH$LINK: PUBCHEM CID:445154
CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N
CH$LINK: COMPTOX DTXSID4031980

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$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: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.386
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 227
MS$FOCUSED_ION: PRECURSOR_M/Z 227.0713
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004r-0890000000-ebaa23d1e834efa6bd82
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  184.052 72 13
  185.0598 4882 857
  185.093 55 10
  185.1046 68 12
  185.1259 84 15
  185.1396 39 7
  185.1859 81 14
  194.77 42 7
  209.065 42 7
  212.0602 32 6
  225.0547 180 32
  226.9689 35 6
  227.0705 5691 999
//