ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000096
RECORD_TITLE: Resveratrol; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11)
AUTHORS: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Resveratrol
CH$COMPOUND_CLASS: Natural Product; Stilbenoid
CH$FORMULA: C₁₄H₁₂O₃
CH$EXACT_MASS: 228.07864
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$LINK: PUBCHEM CID:445154
CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N
CH$LINK: COMPTOX DTXSID4031980

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 689.28 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 229.08592
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0910000000-93888a6f43e37bc70298
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  61.505329 1073.438721 1
  65.238564 1374.521851 1
  73.376846 1073.746826 1
  91.054115 48507.40625 47
  93.033371 1546.5979 2
  95.04921 9548.855469 9
  98.839142 1237.421997 1
  107.049072 270349.8125 264
  111.043991 57958.582031 57
  112.107101 1051.286743 1
  119.049179 211409.5625 207
  119.221344 1190.724609 1
  121.028816 6003.005859 6
  123.044136 5200.574707 5
  135.044113 1021688.0 999
  135.219437 2910.875732 3
  136.051605 3981.943848 4
  138.934464 1244.229736 1
  141.069702 16131.536133 16
  145.06485 35652.925781 35
  147.043182 2056.30127 2
  153.069901 3499.459473 3
  155.085861 4333.693848 4
  157.065002 14310.828125 14
  159.080612 14264.821289 14
  160.051743 1562.035889 2
  161.095093 2029.77002 2
  161.244751 1063.394287 1
  163.809387 1197.920166 1
  165.070129 31807.0 31
  167.08522 5730.071289 6
  169.064697 4725.783203 5
  171.044205 13951.208008 14
  173.060349 9221.763672 9
  176.465836 1126.188843 1
  182.760071 1059.918091 1
  183.08075 139420.75 136
  185.058777 2973.604492 3
  187.075638 29253.585938 29
  193.065063 65421.191406 64
  199.075226 5350.205078 5
  201.091324 24888.601562 24
  211.075623 263416.59375 258
  211.210373 1458.822021 1
  212.078201 3705.538818 4
  212.333389 1173.515747 1
  214.064407 2141.728516 2
  234.161484 1243.085449 1
//