ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000161
RECORD_TITLE: Bergapten; 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$NAME: Bergapten
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 868.438 s
AC$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$SPLASH: splash10-0udi-0190000000-8bc360c878c7ddfb2135
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  60.002956 4577.34668 1
  67.293816 5034.205078 1
  69.98542 4339.684082 1
  72.446579 3844.312744 1
  82.305611 4537.216797 1
  84.131836 4007.318604 1
  89.556015 4450.578613 1
  95.829552 4273.381836 1
  105.069077 5274.019531 1
  111.051811 4908.23291 1
  115.053787 112411.054688 21
  117.06945 117081.875 21
  131.048203 14262.977539 3
  133.064606 14144.462891 3
  141.418579 5157.394043 1
  143.048798 34210.160156 6
  145.064545 82145.359375 15
  149.34668 3870.329102 1
  155.060883 6627.69043 1
  158.035675 36153.300781 7
  160.048477 4222.230469 1
  161.059296 101724.898438 19
  170.497528 4302.588379 1
  171.054428 32471.646484 6
  173.059311 630964.5 115
  174.030853 67668.398438 12
  185.022797 12868.648438 2
  189.05452 104646.671875 19
  194.053024 5143.571777 1
  199.039551 9032.642578 2
  201.507629 5631.430664 1
  202.025665 5458380.0 999
  203.028442 35283.84375 6
  217.049103 957290.25 175
  218.052368 669983.375 123
  244.618851 4823.128906 1
//