Potential of ion mobility-mass spectrometry for both targeted and non-targeted analysis of phase II steroid metabolites in urine

Potential of ion mobility-mass spectrometry for both targeted and non-targeted analysis of phase II steroid metabolites in urine. Hernández-Mesa, M., Monteau, F., Le Bizec, B., & Dervilly-Pinel, G. 1:100006.

Paper doi abstract bibtex

In recent years, the commercialization of hybrid ion mobility-mass spectrometers and their integration in traditional LC-MS workﬂows provide new opportunities to extend the current boundaries of targeted and non-targeted analyses. When coupled to LC-MS, ion mobility spectrometry (IMS) provides a novel characterization parameter, the so-called averaged collision cross section (CCS, U), as well as improves method selectivity and sensitivity by the separation of isobaric and isomeric molecules and the isolation of the analytes of interest from background noise. In this work, we have explored the potential and advantages of this technology for carrying out the determination of phase II steroid metabolites (i.e. androgen and estrogen conjugates, including glucuronide and sulfate compounds; n ¼ 25) in urine samples. These molecules have been selected based on their relevance in the ﬁelds of chemical food safety and doping control, as well as in metabolomics studies. The inﬂuence of urine matrix on the CCS of steroid metabolites was evaluated in order to give more conﬁdence to current CCS databases and support its use as complementary information to retention time (Rt) and mass spectra for compound identiﬁcation. Samples were only diluted 10-fold with aqueous formic acid (0.1%, v/v) prior analysis. Only an almost insigniﬁcant effect of adult bovine urine matrix on the CCS of certain steroid metabolites was observed in comparison with calve urine matrix, which is a less complex sample. In addition, high accuracy was achieved for CCS measurements carried out over four months (DCCS \textless 1.3% for 99.8% of CCS measurements; n ¼ 1806). Interestingly, it has been observed that signal-to-noise (S/N) ratio could be improved at least 2 or 7-fold when IMS is combined with LC-MS. In addition to the separation of isomeric steroid pairs (i.e. etiocholanolone glucuronide and epiandrosterone glucuronide, as well as 19noretiocholanolone glucuronide and 19-norandrosterone glucuronide), steroid-based ions were also separated in the IMS dimension from co-eluting matrix compounds that presented similar mass-tocharge ratio (m/z). Finally, based on CCS measurements and as a proof of concept, 17a-boldenone glucuronide has been identiﬁed as one of the main metabolites resulted from boldione administration to calves.

@article{hernandez-mesa_potential_2019,
	title = {Potential of ion mobility-mass spectrometry for both targeted and non-targeted analysis of phase {II} steroid metabolites in urine},
	volume = {1},
	issn = {25901346},
	url = {https://linkinghub.elsevier.com/retrieve/pii/S2590134619300027},
	doi = {10.1016/j.acax.2019.100006},
	abstract = {In recent years, the commercialization of hybrid ion mobility-mass spectrometers and their integration in traditional {LC}-{MS} workﬂows provide new opportunities to extend the current boundaries of targeted and non-targeted analyses. When coupled to {LC}-{MS}, ion mobility spectrometry ({IMS}) provides a novel characterization parameter, the so-called averaged collision cross section ({CCS}, U), as well as improves method selectivity and sensitivity by the separation of isobaric and isomeric molecules and the isolation of the analytes of interest from background noise. In this work, we have explored the potential and advantages of this technology for carrying out the determination of phase {II} steroid metabolites (i.e. androgen and estrogen conjugates, including glucuronide and sulfate compounds; n ¼ 25) in urine samples. These molecules have been selected based on their relevance in the ﬁelds of chemical food safety and doping control, as well as in metabolomics studies. The inﬂuence of urine matrix on the {CCS} of steroid metabolites was evaluated in order to give more conﬁdence to current {CCS} databases and support its use as complementary information to retention time (Rt) and mass spectra for compound identiﬁcation. Samples were only diluted 10-fold with aqueous formic acid (0.1\%, v/v) prior analysis. Only an almost insigniﬁcant effect of adult bovine urine matrix on the {CCS} of certain steroid metabolites was observed in comparison with calve urine matrix, which is a less complex sample. In addition, high accuracy was achieved for {CCS} measurements carried out over four months ({DCCS} {\textless} 1.3\% for 99.8\% of {CCS} measurements; n ¼ 1806). Interestingly, it has been observed that signal-to-noise (S/N) ratio could be improved at least 2 or 7-fold when {IMS} is combined with {LC}-{MS}. In addition to the separation of isomeric steroid pairs (i.e. etiocholanolone glucuronide and epiandrosterone glucuronide, as well as 19noretiocholanolone glucuronide and 19-norandrosterone glucuronide), steroid-based ions were also separated in the {IMS} dimension from co-eluting matrix compounds that presented similar mass-tocharge ratio (m/z). Finally, based on {CCS} measurements and as a proof of concept, 17a-boldenone glucuronide has been identiﬁed as one of the main metabolites resulted from boldione administration to calves.},
	pages = {100006},
	journaltitle = {Analytica Chimica Acta: X},
	author = {Hernández-Mesa, Maykel and Monteau, Fabrice and Le Bizec, Bruno and Dervilly-Pinel, Gaud},
	urldate = {2019-03-29},
	date = {2019-03},
	langid = {english},
	file = {Hernández-Mesa et al. - 2019 - Potential of ion mobility-mass spectrometry for bo.pdf:C\:\\Users\\ygu\\Documents\\PCPOR066_YGU\\YGU\\Zotero\\storage\\TLSRX3KE\\Hernández-Mesa et al. - 2019 - Potential of ion mobility-mass spectrometry for bo.pdf:application/pdf}
}

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Samples were only diluted 10-fold with aqueous formic acid (0.1%, v/v) prior analysis. Only an almost insigniﬁcant effect of adult bovine urine matrix on the CCS of certain steroid metabolites was observed in comparison with calve urine matrix, which is a less complex sample. In addition, high accuracy was achieved for CCS measurements carried out over four months (DCCS \\textless 1.3% for 99.8% of CCS measurements; n ¼ 1806). Interestingly, it has been observed that signal-to-noise (S/N) ratio could be improved at least 2 or 7-fold when IMS is combined with LC-MS. In addition to the separation of isomeric steroid pairs (i.e. etiocholanolone glucuronide and epiandrosterone glucuronide, as well as 19noretiocholanolone glucuronide and 19-norandrosterone glucuronide), steroid-based ions were also separated in the IMS dimension from co-eluting matrix compounds that presented similar mass-tocharge ratio (m/z). 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