ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000094
RECORD_TITLE: Resveratrol; LC-ESI-ITFT; MS2; CE 45 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 45eV
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$CHROMATOGRAPHY: RETENTION_TIME 687.803 s
AC$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$SPLASH: splash10-000i-0920000000-4b294faea28304389dcf
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  63.179482 1126.045166 1
  66.242287 1105.643555 1
  66.976196 1159.342285 1
  68.077431 1252.081787 1
  79.05468 1328.658691 1
  84.483803 1103.998779 1
  89.674995 1183.436523 1
  91.054161 53163.480469 49
  93.181625 1141.532227 1
  95.049171 8235.392578 8
  107.049141 270826.4375 252
  109.813118 1594.23877 1
  110.599548 1248.306885 1
  110.802231 1096.237793 1
  111.044052 62736.53125 58
  114.110519 1101.142578 1
  119.04924 221862.96875 206
  121.028526 4961.168945 5
  123.044571 4308.145996 4
  123.562576 1284.573853 1
  128.284027 1205.556274 1
  135.044205 1075056.875 999
  135.218719 2710.38623 3
  136.052139 3579.479492 3
  141.069977 15977.100586 15
  143.395157 1143.766479 1
  145.064941 35101.972656 33
  146.705429 1131.515991 1
  147.045135 1633.015259 2
  153.069992 3590.073975 3
  155.085297 3675.35498 3
  157.065033 15887.90332 15
  157.359604 1188.832031 1
  159.080582 13741.396484 13
  161.096588 2778.164307 3
  165.070206 30801.773438 29
  166.922165 1504.603271 1
  167.085846 7158.149414 7
  167.673721 1135.469727 1
  169.065445 5018.535645 5
  171.044296 14445.424805 13
  173.059937 9502.694336 9
  174.443344 1150.462524 1
  183.080872 146858.296875 136
  185.061081 2188.238525 2
  187.075668 29808.804688 28
  187.342789 1154.074707 1
  193.065262 66791.789062 62
  194.717896 1288.826782 1
  199.075348 4900.0 5
  201.091507 26607.259766 25
  211.075806 272126.28125 253
  212.079742 4810.327148 4
  214.066177 1645.201172 2
  228.93541 1616.73584 2
  229.086395 234617.984375 218
  230.090134 2679.633789 2
//