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Title: | A tutorial in small molecule identification via electrospray ionization-mass spectrometry: The practical art of structural elucidation | Authors: | De Vijlder, Thomas VALKENBORG, Dirk Lemiere, Filip Romijn, Edwin P. Laukens, Kris Cuyckens, Filip |
Issue Date: | 2018 | Publisher: | WILEY | Source: | MASS SPECTROMETRY REVIEWS, 37(5), p. 607-629 | Abstract: | The identification of unknown molecules has been one of the cornerstone applications of mass spectrometry for decades. This tutorial reviews the basics of the interpretation of electrospray ionization-based MS and MS/MS spectra in order to identify small-molecule analytes (typically below 2000 Da). Most of what is discussed in this tutorial also applies to other atmospheric pressure ionization methods like atmospheric pressure chemical/photoionization. We focus primarily on the fundamental steps of MS-based structural elucidation of individual unknown compounds, rather than describing strategies for large-scale identification in complex samples. We critically discuss topics like the detection of protonated and deprotonated ions ([M+H](+) and [M-H](-)) as well as other adduct ions, the determination of the molecular formula, and provide some basic rules on the interpretation of product ion spectra. Our tutorial focuses primarily on the fundamental steps of MS-based structural elucidation of individual unknown compounds (eg, contaminants in chemical production, pharmacological alteration of drugs), rather than describing strategies for large-scale identification in complex samples. This tutorial also discusses strategies to obtain useful orthogonal information (UV/Vis, H/D exchange, chemical derivatization, etc) and offers an overview of the different informatics tools and approaches that can be used for structural elucidation of small molecules. It is primarily intended for beginning mass spectrometrists and researchers from other mass spectrometry sub-disciplines that want to get acquainted with structural elucidation are interested in some practical tips and tricks. | Notes: | [De Vijlder, Thomas; Romijn, Edwin P.] Janssen Res & Dev, PDMS, Beerse, Belgium. [Valkenborg, Dirk] Hasselt Univ, Interuniv Inst Biostat & Stat Bioinformat, Diepenbeek, Belgium. [Valkenborg, Dirk; Lemiere, Filip] Univ Antwerp, Ctr Prote CFP, Antwerp, Belgium. [Valkenborg, Dirk] Flemish Inst Technol Res VITO, Mol, Belgium. [Lemiere, Filip] Univ Antwerp, Dept Chem Biomol & Analyt Mass Spectrometry, Antwerp, Belgium. [Laukens, Kris] Univ Antwerp, Adv Database Res & Modelling ADReM, Dept Math & Comp Sci, Antwerp, Belgium. [Laukens, Kris] Univ Antwerp, Biomed Informat Network Antwerp Biomina, Antwerp, Belgium. [Cuyckens, Filip] Janssen Res & Dev, Pharmacokinet Dynam & Metab, Beerse, Belgium. | Keywords: | atmospheric pressure ionization; electrospray ionization; identification; MS/MS; small molecules; structural elucidation;atmospheric pressure ionization; electrospray ionization; identification; MS/MS; small molecules; structural elucidation | Document URI: | http://hdl.handle.net/1942/28612 | ISSN: | 0277-7037 | e-ISSN: | 1098-2787 | DOI: | 10.1002/mas.21551 | ISI #: | 000440553600002 | Rights: | This is an open access article under the terms of the Creative Commons Attribution-NonCommercial License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited and is not used for commercial purposes. | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2019 |
Appears in Collections: | Research publications |
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File | Description | Size | Format | |
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Vijlder_et_al-2018-Mass_Spectrometry_Reviews.pdf | Published version | 2.47 MB | Adobe PDF | View/Open |
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