ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000095
RECORD_TITLE: Resveratrol; LC-ESI-ITFT; MS2; CE 55 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 55eV
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$CHROMATOGRAPHY: RETENTION_TIME 688.538 s
AC$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$SPLASH: splash10-000i-0910000000-7cfbcea1e1b612e05a02
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  62.575977 1159.015137 1
  77.038963 1632.314087 2
  90.432228 1316.41687 1
  91.054169 42190.082031 40
  95.049095 8602.424805 8
  97.368492 1320.97522 1
  107.04911 266702.5625 255
  111.044037 56849.816406 54
  112.981522 1090.086792 1
  119.04921 217375.515625 208
  119.474098 1169.815186 1
  120.056564 1505.126831 1
  121.028488 5495.406738 5
  123.043228 3773.846191 4
  124.96386 1317.569336 1
  130.109299 1202.17749 1
  133.233856 1128.06958 1
  135.044159 1044947.625 999
  135.218033 2520.91333 2
  136.051498 3839.557861 4
  141.070007 16852.558594 16
  145.064957 35157.238281 34
  147.044312 2059.897949 2
  153.070282 3274.693848 3
  155.085999 4681.193359 4
  156.183884 1148.903687 1
  157.064941 15263.673828 15
  159.080765 14768.943359 14
  160.052429 1715.292847 2
  161.096451 2730.652588 3
  165.070068 32798.871094 31
  167.085083 5606.193359 5
  169.064651 5280.93457 5
  171.04422 13445.116211 13
  173.05986 10707.603516 10
  183.080841 137702.640625 132
  185.059784 3101.246826 3
  187.075607 29274.601562 28
  188.906525 1160.651245 1
  193.065155 69676.179688 67
  199.076233 5473.63623 5
  200.066086 1096.978516 1
  201.09137 25405.205078 24
  202.124451 1203.148071 1
  211.075714 269138.15625 257
  212.079376 4058.199463 4
  214.062149 3462.625 3
  229.086411 82116.742188 79
  230.088516 2014.590088 2
  233.189224 1128.281128 1
  242.167465 1143.227051 1
  243.359268 1305.739868 1
  249.449829 1087.346802 1
//