ACCESSION: MSBNK-Washington_State_Univ-BML00689
RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 143
MS$FOCUSED_ION: PRECURSOR_M/Z 227.0713
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00kf-0900000000-e6ae1092dce4d19b2bfe
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  107.0522 21 9
  114.046 37 16
  115.0543 641 279
  115.0898 26 11
  117.034 437 190
  119.05 271 118
  130.966 21 9
  131.0539 40 17
  135.5332 27 12
  139.0506 23 10
  139.059 39 17
  141.0709 45 20
  142.0416 46 20
  143.0498 2292 999
  143.0879 98 43
  143.1086 37 16
  143.1606 41 18
  152.0631 34 15
  156.0585 76 33
  157.0622 66 29
  159.0818 30 13
  167.0506 77 34
  170.037 24 10
  180.0563 104 45
  181.0667 165 72
  182.0732 72 31
  183.0456 40 17
  183.0847 26 11
  184.0558 48 21
  185.0504 71 31
//