Journal
ANALYTICAL CHEMISTRY
Volume 87, Issue 16, Pages 8373-8380Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.analchem.5b02254
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Funding
- Ministry of Education and Science, Spain [DEP2011-28573-C02-01/02]
- WADA [14A29OP]
- Generalitat Valenciana (Research Group of Excellence) [Prometeo/2009/054, PrometeoII/2014/023, ISIC EnviFood 2012/016]
- Ministry of Economy and Competitiveness of Spain
- Spanish Health National System [MS10/00576]
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The use of untargeted metabolomics for the discovery of markers is a promising and virtually unexplored tool in the doping control field. Hybrid quadrupole time-of-flight (QTOF) and hybrid quadrupole Orbitrap (Q Exactive) mass spectrometers, coupled to ultrahigh pressure liquid chromatography, are excellent tools for this purpose. In the present work, QTOF and Q Exactive have been used to look for markers for testosterone cypionate misuse by means of untargeted metabolomics. Two different groups of mine samples were analyzed, collected before and after the intramuscular administration of testosterone cypionate. In order to avoid analyte losses in the sample treatment, samples were just 2-fold diluted with water and directly injected into the chromatographic system. Samples were analyzed in both positive and negative ionization modes. Data from both systems were treated under untargeted metabolomic strategies using XCMS application and multivariate analysis. Results from the two mass spectrometers differed in the number of detected features, but both led to the same potential marker for the particular testosterone ester misuse. The in-depth study of the MS and MS/MS behavior of this marker allowed for the establishment of 1-cydopentenoylglycine as a feasible structure. The putative structure was confirmed by comparison with synthesized material. This potential marker seems to come from the metabolism of the cypionic acid release after hydrolysis of the administered ester. Its suitability for doping control has been evaluated.
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