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
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) acquisitio...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2020-11-01
|
| Series: | Metabolites |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2218-1989/10/11/464 |
| _version_ | 1797547843277291520 |
|---|---|
| author | Julian Pezzatti Víctor González-Ruiz Julien Boccard Davy Guillarme Serge Rudaz |
| author_facet | Julian Pezzatti Víctor González-Ruiz Julien Boccard Davy Guillarme Serge Rudaz |
| author_sort | Julian Pezzatti |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-10T14:50:00Z |
| format | Article |
| id | doaj.art-a8bb4eabd0d549599c25d88540867fd5 |
| institution | Directory Open Access Journal |
| issn | 2218-1989 |
| language | English |
| last_indexed | 2024-03-10T14:50:00Z |
| publishDate | 2020-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Metabolites |
| spelling | doaj.art-a8bb4eabd0d549599c25d88540867fd52023-11-20T21:02:47ZengMDPI AGMetabolites2218-19892020-11-01101146410.3390/metabo10110464Evaluation 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 MetabolomicsJulian Pezzatti0Víctor González-Ruiz1Julien Boccard2Davy Guillarme3Serge Rudaz4School of Pharmaceutical Sciences, University of Geneva, Rue Michel-Servet 1, 1211 Geneva 4, SwitzerlandSchool of Pharmaceutical Sciences, University of Geneva, Rue Michel-Servet 1, 1211 Geneva 4, SwitzerlandSchool of Pharmaceutical Sciences, University of Geneva, Rue Michel-Servet 1, 1211 Geneva 4, SwitzerlandSchool of Pharmaceutical Sciences, University of Geneva, Rue Michel-Servet 1, 1211 Geneva 4, SwitzerlandSchool of Pharmaceutical Sciences, University of Geneva, Rue Michel-Servet 1, 1211 Geneva 4, SwitzerlandUltra-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.https://www.mdpi.com/2218-1989/10/11/464metabolomicsultra-high performance liquid chromatographyhigh-resolution mass spectrometryion mobility mass spectrometrytandem mass spectrometrymetabolite annotation |
| spellingShingle | Julian Pezzatti Víctor González-Ruiz Julien Boccard Davy Guillarme Serge Rudaz 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 metabolomics ultra-high performance liquid chromatography high-resolution mass spectrometry ion mobility mass spectrometry tandem mass spectrometry metabolite annotation |
| title | 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 |
| title_full | 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 |
| title_fullStr | 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 |
| title_full_unstemmed | 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 |
| title_short | 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 |
| title_sort | 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 |
| topic | metabolomics ultra-high performance liquid chromatography high-resolution mass spectrometry ion mobility mass spectrometry tandem mass spectrometry metabolite annotation |
| url | https://www.mdpi.com/2218-1989/10/11/464 |
| work_keys_str_mv | AT julianpezzatti evaluationofdifferenttandemmsacquisitionmodestosupportmetaboliteannotationinhumanplasmausingultrahighperformanceliquidchromatographyhighresolutionmassspectrometryforuntargetedmetabolomics AT victorgonzalezruiz evaluationofdifferenttandemmsacquisitionmodestosupportmetaboliteannotationinhumanplasmausingultrahighperformanceliquidchromatographyhighresolutionmassspectrometryforuntargetedmetabolomics AT julienboccard evaluationofdifferenttandemmsacquisitionmodestosupportmetaboliteannotationinhumanplasmausingultrahighperformanceliquidchromatographyhighresolutionmassspectrometryforuntargetedmetabolomics AT davyguillarme evaluationofdifferenttandemmsacquisitionmodestosupportmetaboliteannotationinhumanplasmausingultrahighperformanceliquidchromatographyhighresolutionmassspectrometryforuntargetedmetabolomics AT sergerudaz evaluationofdifferenttandemmsacquisitionmodestosupportmetaboliteannotationinhumanplasmausingultrahighperformanceliquidchromatographyhighresolutionmassspectrometryforuntargetedmetabolomics |