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Article

Evaluation of Different Tandem MS Acquisition Modes to Support Metabolite Annotation in Human Plasma Using Ultra High-Performance Liquid Chromatography High-Resolution Mass Spectrometry for Untargeted Metabolomics

1
School of Pharmaceutical Sciences, University of Geneva, Rue Michel-Servet 1, 1211 Geneva 4, Switzerland
2
Institute of Pharmaceutical Sciences of Western Switzerland, University of Geneva, 1211 Geneva 4, Switzerland
3
Swiss Centre for Applied Human Toxicology (SCATH), 4055 Basel, Switzerland
*
Author to whom correspondence should be addressed.
Metabolites 2020, 10(11), 464; https://doi.org/10.3390/metabo10110464
Received: 23 September 2020 / Revised: 23 October 2020 / Accepted: 9 November 2020 / Published: 15 November 2020
(This article belongs to the Special Issue Metabolomics Methodologies and Applications II)
Ultra-high performance liquid chromatography coupled to high-resolution mass spectrometry (UHPLC-HRMS) is a powerful and essential technique for metabolite annotation in untargeted metabolomic applications. The aim of this study was to evaluate the performance of diverse tandem MS (MS/MS) acquisition modes, i.e., all ion fragmentation (AIF) and data-dependent analysis (DDA), with and without ion mobility spectrometry (IM), to annotate metabolites in human plasma. The influence of the LC separation was also evaluated by comparing the performance of MS/MS acquisition in combination with three complementary chromatographic separation modes: reversed-phase chromatography (RPLC) and hydrophilic interaction chromatography (HILIC) with either an amide (aHILIC) or a zwitterionic (zHILIC) stationary phase. RPLC conditions were first chosen to investigate all the tandem MS modes, and we found out that DDA did not provide a significant additional amount of chemical coverage and that cleaner MS/MS spectra can be obtained by performing AIF acquisitions in combination with IM. Finally, we were able to annotate 338 unique metabolites and demonstrated that zHILIC was a powerful complementary approach to both the RPLC and aHILIC chromatographic modes. Moreover, a better analytical throughput was reached for an almost negligible loss of metabolite coverage when IM-AIF and AIF using ramped instead of fixed collision energies were used. View Full-Text
Keywords: metabolomics; ultra-high performance liquid chromatography; high-resolution mass spectrometry; ion mobility mass spectrometry; tandem mass spectrometry; metabolite annotation; human plasma metabolomics; ultra-high performance liquid chromatography; high-resolution mass spectrometry; ion mobility mass spectrometry; tandem mass spectrometry; metabolite annotation; human plasma
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MDPI and ACS Style

Pezzatti, J.; González-Ruiz, V.; Boccard, J.; Guillarme, D.; Rudaz, S. Evaluation of Different Tandem MS Acquisition Modes to Support Metabolite Annotation in Human Plasma Using Ultra High-Performance Liquid Chromatography High-Resolution Mass Spectrometry for Untargeted Metabolomics. Metabolites 2020, 10, 464. https://doi.org/10.3390/metabo10110464

AMA Style

Pezzatti J, González-Ruiz V, Boccard J, Guillarme D, Rudaz S. Evaluation of Different Tandem MS Acquisition Modes to Support Metabolite Annotation in Human Plasma Using Ultra High-Performance Liquid Chromatography High-Resolution Mass Spectrometry for Untargeted Metabolomics. Metabolites. 2020; 10(11):464. https://doi.org/10.3390/metabo10110464

Chicago/Turabian Style

Pezzatti, Julian, Víctor González-Ruiz, Julien Boccard, Davy Guillarme, and Serge Rudaz. 2020. "Evaluation of Different Tandem MS Acquisition Modes to Support Metabolite Annotation in Human Plasma Using Ultra High-Performance Liquid Chromatography High-Resolution Mass Spectrometry for Untargeted Metabolomics" Metabolites 10, no. 11: 464. https://doi.org/10.3390/metabo10110464

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