title: Collision-induced dissociation of 3-keto anabolic steroids and related compounds after electrospray ionization. Considerations for structural elucidation.
abstract: The collision-induced dissociation of forty-one 3-keto anabolic steroids and related compounds has been studied using both triple quadrupole (QqQ) and hybrid quadrupole-time of flight (QTOF) instruments. Due to the complexity of the product ion spectra of these analytes, which generate a large number of ions, only two specific regions were studied in depth: the product ions near the precursor ion (m/z > or =M-100) and the most abundant product ions at a collision energy of 30 eV. Accurate mass measurements were used in order to obtain an unequivocal assignment of the empirical formula and the origin of each selected product ion. Analytes have been divided into eight groups according to the number and position of double bonds and the presence of functional groups such as hydroxyl- or nitrogen-containing rings. A correlation between the steroid structure and the product ions obtained has been postulated. The application of these correlations can be useful in the elucidation of feasible structures for unknown steroids and/or their metabolites.
authors.affiliation: DoCoLab, UGent, Department of Clinical Chemistry, Microbiology and Immunology, Technologiepark 30, B-9052 Zwijnaarde, Belgium. oscar.pozomendoza@ugent.be
authors.forename: Oscar J
authors.initials: OJ
authors.lastname: Pozo
authors.forename: Peter
authors.initials: P
authors.lastname: Van Eenoo
authors.forename: Koen
authors.initials: K
authors.lastname: Deventer
authors.forename: Susana
authors.initials: S
authors.lastname: Grimalt
authors.forename: Juan V
authors.initials: JV
authors.lastname: Sancho
authors.forename: Félix
authors.initials: F
authors.lastname: Hernández
authors.forename: Frans T
authors.initials: FT
authors.lastname: Delbeke
mesh_terms: D045930:Anabolic Agents / Q000032:analysis / Q000737:chemistry*; D021241:Spectrometry, Mass, Electrospray Ionization / Q000295:instrumentation / Q000379:methods*; D013256:Steroids / Q000032:analysis / Q000737:chemistry; D053719:Tandem Mass Spectrometry / Q000295:instrumentation / Q000379:methods*; D045165:Testosterone Congeners / Q000032:analysis / Q000737:chemistry*
chemical_list: D045930:Anabolic Agents; D013256:Steroids; D045165:Testosterone Congeners