Semi-untargeted metabolomics approach based on precursor ion scan for metabolic studies: steroid metabolism as a proof of concept

摘要

Metabolic studies in doping control are focused on the detection and identification of as many metabolites as possible even those representing a low percentage of the dose administered might be useful in the doping control. The versatility of the triple quadrupole instruments allows the application of different open scan modes (precursor ion or neutral loss scan) capable to detect compounds sharing a common structure core by selecting common ions or loses. Using this approach all compounds related with the administered drug are monitored (semi-untargeted acquisition). For drugs having a non-natural feature (e.g. polyhalogenated drugs), the application of these open scan modes followed by a visual comparison allows for the easy interpretation of the results. However, when dealing with endogenous related compounds, such as anabolic androgenic steroids, the visual discrimination between actual metabolites and endogenously produced compounds is difficult.