MassBank Record: CE000158



 Bergapten; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000158
RECORD_TITLE: Bergapten; LC-ESI-ITFT; MS2; CE 35 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 35eV 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$CHROMATOGRAPHY: RETENTION_TIME 867.556 s AC$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$SPLASH: splash10-0gb9-0090000000-c9f12dbc22ea5656f07c PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 56.17202 9153.727539 1 58.483875 10865.365234 1 60.199467 9418.486328 1 66.14016 10238.516602 1 68.882942 9872.099609 1 73.81353 9467.689453 1 75.937393 9786.061523 1 85.265236 10090.578125 1 97.875282 9493.624023 1 99.774223 10070.723633 1 100.138748 11277.200195 1 105.909691 9092.039062 1 106.287399 9194.204102 1 106.412018 9315.636719 1 111.74398 13624.607422 1 115.05381 155371.984375 13 117.069473 172363.078125 14 117.869492 12090.808594 1 131.048889 14661.822266 1 133.063858 18936.917969 2 143.048752 44182.660156 4 145.064453 110444.765625 9 150.174316 10287.742188 1 158.035995 59140.230469 5 161.059265 130312.039062 11 171.054764 49385.035156 4 173.059433 901001.5 73 174.030777 41948.8125 3 188.451874 10215.623047 1 189.054672 129245.007812 10 201.709839 27536.380859 2 202.025894 7712972.0 625 202.341263 23268.748047 2 216.468567 15829.323242 1 216.697327 48406.917969 4 217.049194 12326901.0 999 217.584747 11581.647461 1 218.052353 52779.089844 4 226.49585 9634.410156 1 236.681595 10787.43457 1 //