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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)

ACCESSION: CE000158
RECORD_TITLE: Bergapten; LC-ESI-ITFT; MS2; CE 35 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 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 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$SPLASH: splash10-0gb9-0090000000-c9f12dbc22ea5656f07c
PK$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
//

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