ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000159
RECORD_TITLE: Bergapten; 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$NAME: Bergapten
CH$COMPOUND_CLASS: Natural Product; Benzopyran
CH$FORMULA: C₁₂H₈O₄
CH$EXACT_MASS: 216.04226
CH$SMILES: COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
CH$IUPAC: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
CH$LINK: PUBCHEM CID:2355
CH$LINK: INCHIKEY BGEBZHIAGXMEMV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1025560

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$CHROMATOGRAPHY: RETENTION_TIME 867.821 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 217.04954
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0uxr-0190000000-7a948782b86b2057690c
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  63.01091 8283.142578 1
  70.069305 7489.971191 1
  76.580811 9262.06543 1
  76.971733 8582.849609 1
  81.796906 8461.295898 1
  82.496254 9541.68457 1
  87.262421 8556.857422 1
  95.912209 7805.467773 1
  105.069756 10287.527344 1
  113.954964 8291.026367 1
  115.053749 175576.921875 22
  117.069389 182648.1875 23
  120.011024 9476.352539 1
  121.151566 9615.154297 1
  131.048676 26288.601562 3
  133.064529 28031.166016 3
  133.208145 7596.963379 1
  143.048691 48905.320312 6
  145.064484 130680.125 16
  147.378021 8638.207031 1
  155.06012 15020.375977 2
  158.036163 59595.746094 7
  161.059311 154473.03125 19
  161.878036 8391.273438 1
  171.054077 50435.96875 6
  173.059341 965261.125 120
  174.031036 38653.34375 5
  175.39238 8564.234375 1
  189.054489 143948.53125 18
  199.042465 11477.15332 1
  201.713593 45799.554688 6
  202.025772 8064139.0 999
  202.337418 29942.335938 4
  209.094849 9286.53125 1
  217.049088 7736048.0 958
  217.397736 30372.351562 4
  218.052399 83592.46875 10
//