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Collision‐induced dissociation of 3‐keto anabolic steroids and related compounds after electrospray ionization. Considerations for structural elucidation
Author(s) -
Pozo Oscar J.,
Van Eenoo Peter,
Deventer Koen,
Grimalt Susana,
Sancho Juan V.,
Hernández Félix,
Delbeke Frans T.
Publication year - 2008
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/rcm.3823
Subject(s) - chemistry , ion , electrospray ionization , dissociation (chemistry) , mass spectrometry , collision induced dissociation , quadrupole , analyte , electrospray , triple quadrupole mass spectrometer , anabolism , computational chemistry , tandem mass spectrometry , analytical chemistry (journal) , stereochemistry , chromatography , organic chemistry , selected reaction monitoring , atomic physics , biochemistry , physics
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 ≥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. Copyright © 2008 John Wiley & Sons, Ltd.