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Tandem mass spectrometry of small-molecule antiviral drugs: 1. HIV-related antivirals.

ABSTRACT: Antiviral drugs are a class of compounds developed specifically for the treatment of viral infections. In the development and subsequent application of antiviral drugs, like for any other class of drugs, quantitative analysis in biological matrix is important, e.g., to establish bioavailability, to study pharmacokinetics, and later on possibly for therapeutic drug monitoring. Liquid chromatography-mass spectrometry (LC-MS) with tandem mass spectrometry (MS-MS) operated in selected-reaction monitoring (SRM) mode is the method of choice in quantitative bioanalysis. As information of the fragmentation of antiviral drugs in MS-MS is very much scattered in the scientific literature, it was decided to collect this information and to review it, not only to understand which product ions are actually used in SRM, but also to assist in other studies, e.g., in the identification of drug metabolites or (forced) degradation products. In this first study, attention is paid to antiviral agents used against HIV infection. The review provides fragmentation schemes of ca. 40 antiviral agents as well as several phosphorylated anabolites. The identity of the product ions used in SRM, i.e., elemental composition and exact-m/z, is tabulated, and more detailed fragmentation schemes are provided.

SUBMITTER: Niessen WMA

PROVIDER: S-EPMC7834215 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature

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Tandem mass spectrometry of small-molecule antiviral drugs: 1. HIV-related antivirals.

Niessen W M A WMA

International journal of mass spectrometry 20200615

Antiviral drugs are a class of compounds developed specifically for the treatment of viral infections. In the development and subsequent application of antiviral drugs, like for any other class of drugs, quantitative analysis in biological matrix is important, e.g., to establish bioavailability, to study pharmacokinetics, and later on possibly for therapeutic drug monitoring. Liquid chromatography-mass spectrometry (LC-MS) with tandem mass spectrometry (MS-MS) operated in selected-reaction monit ...[more]

PMID: 33519296

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Project description:PubChem serves as a comprehensive repository, housing over 100 million unique chemical structures representing the breadth of our chemical knowledge across numerous fields including metabolism, pharmaceuticals, toxicology, cosmetics, agriculture, and many more. Rapid identification of these small molecules increasingly relies on electrospray ionization (ESI) paired with tandem mass spectrometry (MS/MS), particularly by comparison to genuine standard MS/MS data sets. Despite its widespread application, achieving consistency in MS/MS data across various analytical platforms remains an unaddressed concern. This study evaluated MS/MS data derived from one hundred molecular standards utilizing instruments from five manufacturers, inclusive of quadrupole time-of-flight (QTOF) and quadrupole orbitrap "exactive" (QE) mass spectrometers by Agilent (QTOF), Bruker (QTOF), SCIEX (QTOF), Waters (QTOF), and Thermo QE. We assessed fragment ion variations at multiple collisional energies (0, 10, 20, and 40 eV) using the cosine scoring algorithm for comparisons and the number of fragments observed. A parallel visual analysis of the MS/MS spectra across instruments was conducted, consistent with a standard procedure that is used to circumvent the still prevalent issue of mischaracterizations as shown for dimethyl sphingosine and C20 sphingosine. Our analysis revealed a notable consistency in MS/MS data and identifications, with fragment ions' m/z values exhibiting the highest concordance between instrument platforms at 20 eV, the other collisional energies (0, 10, and 40 eV) were significantly lower. While moving toward a standardized ESI MS/MS protocol is required for dependable molecular characterization, our results also underscore the continued importance of corroborating MS/MS data against standards to ensure accurate identifications. Our findings suggest that ESI MS/MS manufacturers, akin to the established norms for gas chromatography mass spectrometry instruments, should standardize the collision energy at 20 eV across different instrument platforms.

Dataset Information

Tandem mass spectrometry of small-molecule antiviral drugs: 1. HIV-related antivirals.

Publications

Tandem mass spectrometry of small-molecule antiviral drugs: 1. HIV-related antivirals.

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