Untargeted Metabolomics in Doping Control: Detection of New Markers of Testosterone Misuse by Ultrahigh Performance Liquid Chromatography Coupled to High-Resolution Mass Spectrometry
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Otros documentos de la autoría: Raro Macián, Montserrat; Ibáñez, Maria; Gil Solsona, Ruben; Fabregat, Andreu; Tudela, Eva; Deventer, Koen; Ventura, Rosa; Segura, Jordi; Marcos, Josep; Kotronoulas, Aristotelis; Joglar, Jesús; Farré, Magi; Yang, Sheng; Xing, Yanyi; Van Eenoo, Peter; Pitarch, Elena; Hernandez, Felix; Sancho, Juan V; Pozo, Óscar J.
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Título
Untargeted Metabolomics in Doping Control: Detection of New Markers of Testosterone Misuse by Ultrahigh Performance Liquid Chromatography Coupled to High-Resolution Mass SpectrometryAutoría
Fecha de publicación
2015xmlui.dri2xhtml.METS-1.0.item-edition
postprint del autorEditor
American Chemical SocietyISSN
0003-2700; 1520-6882Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
http://pubs.acs.org/doi/pdf/10.1021/acs.analchem.5b02254Versión
info:eu-repo/semantics/acceptedVersionPalabras clave / Materias
Resumen
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 ... [+]
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 urine
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-cyclopentenoylglycine 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. [-]
Publicado en
Analytical Chemistry , vol. 87. núm. 16Derechos de acceso
http://rightsstatements.org/vocab/CNE/1.0/
info:eu-repo/semantics/openAccess
info:eu-repo/semantics/openAccess
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