Liquid chromatography-mass spectrometry with collision-induced dissociation of conjugated metabolites of benzo[a]pyrene

Y. Yang, W. J. Griffiths, J. Sjövall, J. A. Gustafsson, J. Rafter

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


Benzo[a]pyrene (BP) metabolites conjugated with glutathione, cysteine- glycine, cysteine, N-acetylcysteine, and sulfuric and glucuronic acids have been studied by microcolumn liquid chromatography-electrospray mass spectrometry with collision-induced dissociation (CID) on a hybrid double focusing magnetic sector-orthogonal time-of-flight tandem mass spectrometer equipped with a focal plane array detector. Negative-ion electrospray mass spectra of the conjugated BP metabolites showed strong [M - H]- ions. When the array detector was used, spectra were obtained from femtomoles of sample infused at mass resolutions of 5000 (full width at half maximum). Cone voltage fragmentation spectra show [M - H]- ions and fragment ions indicative of the BP moiety and/or the conjugating group. Linked scan CID spectra at constant B/E were found to contain structurally informative product ions from infusion of as little as 1 pmol of sample. CID spectra were also recorded by using the double focusing sectors for precursor ion selection and the orthogonal time-of-flight analyzer for product ion mass separation. The method was applied to the analysis of conjugated BP metabolites in the urine of germ-free rats given a single intraperitoneal dose of BP.

Original languageEnglish (US)
Pages (from-to)50-61
Number of pages12
JournalJournal of the American Society for Mass Spectrometry
Issue number1
StatePublished - Jan 1997

ASJC Scopus subject areas

  • Structural Biology
  • Spectroscopy


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