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Untargeted metabolomics in doping control : detection of new markers of testosterone misuse by ultrahigh performance liquid chromatography coupled to high-resolution mass spectrometry

(2015) ANALYTICAL CHEMISTRY. 87(16). p.8373-8380
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Abstract
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.
Keywords
PERSPECTIVES, FIGHT, DISCRIMINATION, ACID, EXCRETION, STEROID METABOLITES, TIME-OF-FLIGHT, METABOLITE IDENTIFICATION, STRATEGIES, CYSTEINE

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MLA
Raro, Montse et al. “Untargeted Metabolomics in Doping Control : Detection of New Markers of Testosterone Misuse by Ultrahigh Performance Liquid Chromatography Coupled to High-resolution Mass Spectrometry.” ANALYTICAL CHEMISTRY 87.16 (2015): 8373–8380. Print.
APA
Raro, M., Ibáñez, M., Gil, R., Fabregat, A., Tudela Palomar, E., Deventer, K., Ventura, R., et al. (2015). Untargeted metabolomics in doping control : detection of new markers of testosterone misuse by ultrahigh performance liquid chromatography coupled to high-resolution mass spectrometry. ANALYTICAL CHEMISTRY, 87(16), 8373–8380.
Chicago author-date
Raro, Montse, María Ibáñez, Rubén Gil, Andreu Fabregat, Eva Tudela Palomar, Koen Deventer, Rosa Ventura, et al. 2015. “Untargeted Metabolomics in Doping Control : Detection of New Markers of Testosterone Misuse by Ultrahigh Performance Liquid Chromatography Coupled to High-resolution Mass Spectrometry.” Analytical Chemistry 87 (16): 8373–8380.
Chicago author-date (all authors)
Raro, Montse, María Ibáñez, Rubén Gil, Andreu Fabregat, Eva Tudela Palomar, Koen Deventer, Rosa Ventura, Jordi Segura, Josep Marcos, Aristotelis Kotronoulas, Jesús Joglar, Magi Farré, Sheng Yang, Yanyi Xing, Peter Van Eenoo, Elena Pitarch, Félix Hernández, Juan Vicente Sancho, and Óscar J Pozo. 2015. “Untargeted Metabolomics in Doping Control : Detection of New Markers of Testosterone Misuse by Ultrahigh Performance Liquid Chromatography Coupled to High-resolution Mass Spectrometry.” Analytical Chemistry 87 (16): 8373–8380.
Vancouver
1.
Raro M, Ibáñez M, Gil R, Fabregat A, Tudela Palomar E, Deventer K, et al. Untargeted metabolomics in doping control : detection of new markers of testosterone misuse by ultrahigh performance liquid chromatography coupled to high-resolution mass spectrometry. ANALYTICAL CHEMISTRY. 2015;87(16):8373–80.
IEEE
[1]
M. Raro et al., “Untargeted metabolomics in doping control : detection of new markers of testosterone misuse by ultrahigh performance liquid chromatography coupled to high-resolution mass spectrometry,” ANALYTICAL CHEMISTRY, vol. 87, no. 16, pp. 8373–8380, 2015.
@article{7281024,
  abstract     = {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.},
  author       = {Raro, Montse and Ibáñez, María and Gil, Rubén and Fabregat, Andreu and Tudela Palomar, Eva and Deventer, Koen and Ventura, Rosa and Segura, Jordi and Marcos, Josep and Kotronoulas, Aristotelis and Joglar, Jesús and Farré, Magi and Yang, Sheng and Xing, Yanyi and Van Eenoo, Peter and Pitarch, Elena and Hernández, Félix and Sancho, Juan Vicente and Pozo, Óscar J},
  issn         = {0003-2700},
  journal      = {ANALYTICAL CHEMISTRY},
  keywords     = {PERSPECTIVES,FIGHT,DISCRIMINATION,ACID,EXCRETION,STEROID METABOLITES,TIME-OF-FLIGHT,METABOLITE IDENTIFICATION,STRATEGIES,CYSTEINE},
  language     = {eng},
  number       = {16},
  pages        = {8373--8380},
  title        = {Untargeted metabolomics in doping control : detection of new markers of testosterone misuse by ultrahigh performance liquid chromatography coupled to high-resolution mass spectrometry},
  url          = {http://dx.doi.org/10.1021/acs.analchem.5b02254},
  volume       = {87},
  year         = {2015},
}

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