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Hydrophilic Interaction Liquid Chromatography–Hydrogen/Deuterium Exchange–Mass Spectrometry (HILIC-HDX-MS) for Untargeted Metabolomics
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SYSNO ASEP 0583841 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Hydrophilic Interaction Liquid Chromatography–Hydrogen/Deuterium Exchange–Mass Spectrometry (HILIC-HDX-MS) for Untargeted Metabolomics Author(s) Čajka, Tomáš (FGU-C) RID, ORCID, SAI
Hricko, Jiří (FGU-C)
Rakušanová, Stanislava (FGU-C) ORCID
Brejchová, Kristýna (FGU-C) ORCID, RID, SAI
Nováková, Michaela (FGU-C)
Rudl Kulhavá, Lucie (FGU-C) ORCID, RID
Holá, Veronika (FGU-C)
Paučová, Michaela (FGU-C)
Fiehn, O. (US)
Kuda, Ondřej (FGU-C) RID, ORCID, SAIArticle number 2899 Source Title International Journal of Molecular Sciences. - : MDPI - ISSN 1661-6596
Roč. 25, č. 5 (2024)Number of pages 16 s. Language eng - English Country CH - Switzerland Keywords metabolomics ; liquid chromatography ; mass spectrometry ; hydrogen/deuterium exchange ; unknown identification OECD category Analytical chemistry R&D Projects LX22NPO5104 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GA20-21114S GA ČR - Czech Science Foundation (CSF) GA21-00477S GA ČR - Czech Science Foundation (CSF) Research Infrastructure e-INFRA CZ II - 90254 - CESNET, zájmové sdružení právnických osob Method of publishing Open access Institutional support FGU-C - RVO:67985823 UT WOS 001182795100001 EID SCOPUS 85187683610 DOI 10.3390/ijms25052899 Annotation Liquid chromatography with mass spectrometry (LC-MS)-based metabolomics detects thousands of molecular features (retention time–m/z pairs) in biological samples per analysis, yet the metabolite annotation rate remains low, with 90% of signals classified as unknowns. To enhance the metabolite annotation rates, researchers employ tandem mass spectral libraries and challenging in silico fragmentation software. Hydrogen/deuterium exchange mass spectrometry (HDX-MS) may offer an additional layer of structural information in untargeted metabolomics, especially for identifying specific unidentified metabolites that are revealed to be statistically significant. Here, we investigate the potential of hydrophilic interaction liquid chromatography (HILIC)-HDX-MS in untargeted metabolomics. Specifically, we evaluate the effectiveness of two approaches using hypothetical targets: the post-column addition of deuterium oxide (D2O) and the on-column HILIC-HDX-MS method. To illustrate the practical application of HILIC-HDX-MS, we apply this methodology using the in silico fragmentation software MS-FINDER to an unknown compound detected in various biological samples, including plasma, serum, tissues, and feces during HILIC-MS profiling, subsequently identified as N1-acetylspermidine. Workplace Institute of Physiology Contact Lucie Trajhanová, lucie.trajhanova@fgu.cas.cz, Tel.: 241 062 400 Year of Publishing 2025 Electronic address https://www.mdpi.com/1422-0067/25/5/2899
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