MassBank Record: CE000159



 Bergapten; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000159
RECORD_TITLE: Bergapten; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
DATE: 2016.01.19 (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
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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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 CH3CN(0.1%HCOOH)/ H2O(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 //