ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000160
RECORD_TITLE: Bergapten; 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$NAME: Bergapten
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 868.126 s
AC$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$SPLASH: splash10-0udi-0190000000-e8c8dc33e2d74b5af54a
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  56.616386 6757.100586 1
  59.798897 6437.73291 1
  60.842361 8187.025391 1
  63.953983 6688.425293 1
  68.648346 7693.396973 1
  80.269104 8581.861328 1
  82.827553 8051.408203 1
  90.012184 8057.504395 1
  91.053642 9949.264648 1
  91.160294 7978.40332 1
  91.279549 6776.45166 1
  91.882858 7236.818359 1
  96.888168 7051.705566 1
  105.069839 9319.618164 1
  115.05381 210417.65625 23
  117.069511 214259.203125 23
  121.320358 7333.453125 1
  122.182632 9583.135742 1
  131.04866 20494.28125 2
  133.064301 25063.376953 3
  133.595154 8407.630859 1
  133.903305 7028.639648 1
  142.117264 8524.825195 1
  143.048386 56211.332031 6
  145.064499 141813.46875 15
  155.059753 12203.043945 1
  158.035873 66700.820312 7
  161.059402 168386.375 18
  171.05484 69018.976562 8
  173.059341 1067217.125 117
  174.030518 43985.214844 5
  178.505035 7264.334961 1
  181.576935 7618.588867 1
  185.023758 9122.422852 1
  189.05455 162130.65625 18
  199.039886 9727.775391 1
  202.025742 9143172.0 999
  216.702316 12604.80957 1
  216.908951 25238.220703 3
  217.049103 3271045.5 357
  217.397232 10868.803711 1
  218.0522 114072.867188 12
  220.022888 7314.586426 1
  232.25116 6968.527344 1
//