ArticleMetabolomics : Official journal of the Metabolomic Society
Urinary antihypertensive drug metabolite screening using molecular networking coupled to high-resolution mass spectrometry fragmentation.
Article in Metabolomics : Official journal of the Metabolomic Society. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed, 43 citations in OpenAlex.
- Transformation-Aware Molecular Networking for Interpretation of Untargeted LC-HRMS Data.ACS measurement science au · 2026Article
- Improving medication adherence in cardiovascular disease.The British journal of cardiology · 2026Article
- Review
- Life-Threatening Cardiogenic Shock Related to Venlafaxine Poisoning-A Case Report with Metabolomic Approach.Metabolites · 2023Article
- Combining Feature-Based Molecular Networking and Contextual Mass Spectral Libraries to Decipher Nutrimetabolomics Profiles.Metabolites · 2022Article
- Molecular Network-Based Identification of Tramadol Metabolites in a Fatal Tramadol Poisoning.Metabolites · 2022Article
- MetHoS: a platform for large-scale processing, storage and analysis of metabolomics data.BMC bioinformatics · 2022Article
- Developments in high-resolution mass spectrometric analyses of new psychoactive substances.Archives of toxicology · 2022Review
- Untargeted metabolite profiling to elucidate rhizosphere and leaf metabolome changes of wheat cultivars (Frontiers in microbiology · 2022Article
- Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking.Analytical chemistry · 2021Article
- A Metabolic Choreography of Maize Plants Treated with a Humic Substance-Based Biostimulant under Normal and Starved Conditions.Metabolites · 2021Article
- Deciphering complex metabolite mixtures by unsupervised and supervised substructure discovery and semi-automated annotation from MS/MS spectra.Faraday discussions · 2019Article
- MolNetEnhancer: Enhanced Molecular Networks by Integrating Metabolome Mining and Annotation Tools.Metabolites · 2019Article
- Substantial Extracellular Metabolic Differences Found Between Phylogenetically Closely Related Probiotic and Pathogenic Strains ofFrontiers in microbiology · 2019Article
- Unexpected differential metabolic responses of Campylobacter jejuni to the abundant presence of glutamate and fucose.Metabolomics : Official journal of the Metabolomic Society · 2018Article
- Metabolomics in Plant Priming Research: The Way Forward?International journal of molecular sciences · 2018Review
- UC2 search: using unique connectivity of uncharged compounds for metabolite annotation by database searching in mass spectrometry-based metabolomics.Bioinformatics (Oxford, England) · 2018Article
- Unsupervised Discovery and Comparison of Structural Families Across Multiple Samples in Untargeted Metabolomics.Analytical chemistry · 2017Article
- Topic modeling for untargeted substructure exploration in metabolomics.Proceedings of the National Academy of Sciences of the United States of America · 2016Article
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
Abstract
introductionMass spectrometry is the current technique of choice in studying drug metabolism. High-resolution mass spectrometry in combination with MS/MS gas-phase experiments has the potential to contribute to rapid advances in this field. However, the data emerging from such fragmentation spectral files pose challenges to downstream analysis, given their complexity and size.
objectivesThis study aims to detect and visualize antihypertensive drug metabolites in untargeted metabolomics experiments based on the spectral similarity of their fragmentation spectra. Furthermore, spectral clusters of endogenous metabolites were also examined.
methodsHere we apply a molecular networking approach to seek drugs and their metabolites, in fragmentation spectra from urine derived from a cohort of 26 patients on antihypertensive therapy. The mass spectrometry data was collected on a Thermo Q-Exactive coupled to pHILIC chromatography using data dependent analysis (DDA) MS/MS gas-phase experiments.
resultsIn total, 165 separate drug metabolites were found and structurally annotated (17 by spectral matching and 122 by classification based on a clustered fragmentation pattern). The clusters could be traced to 13 drugs including the known antihypertensives verapamil, losartan and amlodipine. The molecular networking approach also generated clusters of endogenous metabolites, including carnitine derivatives, and conjugates containing glutamine, glutamate and trigonelline.
conclusionsThe approach offers unprecedented capability in the untargeted identification of drugs and their metabolites at the population level and has great potential to contribute to understanding stratified responses to drugs where differences in drug metabolism may determine treatment outcome.
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