ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000093
RECORD_TITLE: Resveratrol; LC-ESI-ITFT; MS2; CE 35 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 35eV
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$CHROMATOGRAPHY: RETENTION_TIME 687.092 s
AC$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$SPLASH: splash10-002r-0940000000-fb2be32a94602011c1b2
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  60.220776 1139.965576 1
  64.280273 1082.051147 1
  65.910385 1101.962524 1
  81.323875 1438.254883 2
  91.05423 32654.855469 39
  93.120132 1263.676025 1
  95.049141 5450.946289 6
  107.049164 202178.609375 239
  109.813347 1438.302612 2
  111.04409 44627.0625 53
  113.590874 1101.590332 1
  119.049278 166703.625 197
  121.028473 4282.44873 5
  123.043945 3578.173584 4
  135.044235 846664.0625 999
  136.052536 1861.260132 2
  141.070099 11427.818359 13
  145.064987 27134.990234 32
  147.043839 1339.103882 2
  153.069031 2490.12793 3
  155.085648 2975.077881 4
  157.065216 12640.744141 15
  159.080612 9696.852539 11
  160.051727 1233.018188 1
  161.060349 1566.800293 2
  165.070206 20378.634766 24
  167.086166 3088.608398 4
  169.065765 4517.679688 5
  171.044235 12346.577148 15
  173.059967 7576.141113 9
  183.080933 108101.90625 128
  187.075821 22875.496094 27
  193.065308 53009.539062 63
  199.076065 5926.304688 7
  200.076599 1779.827271 2
  201.091629 21280.716797 25
  208.38916 1161.542969 1
  210.943451 1565.354614 2
  211.075897 223171.640625 263
  212.078384 3152.602051 4
  214.062592 1654.483398 2
  220.371414 1304.027954 2
  220.561447 1324.659302 2
  228.703674 2790.440186 3
  228.82399 1300.848145 2
  229.086441 609297.5625 719
  229.238785 2218.382812 3
  229.468933 1869.045532 2
//