The contribution addresses the problem of mass spectrometric (MS) 3D molecular and electronic structural analysis of mixtures of glycans of fetal bovine serum. The research task is unexpectedly difficult, due to random variation of non-template-driven glycosylation and fucosylation processes; a lack of regioselective derivatization, causing for mixtures of polydisperse glycans toward length and skeletal modifications; isomers of oligomers and polymers, including linear and branches molecular structures, respectively. That fact difficult significantly their structural analysis, mass spectromerically. Furthermore, MS phenomena of carbohydrates include reactions of intramolecular rearrangement and cylization, proton and charge transfer effects, noncovalent binded self-associates, alkali metal ion aducts, and multiply charged species under tandem MS/MS operation mode. Despite, the study presents a new line of plausible solution to the problem. It employs our innovative stochastic dynamic MS model formula D”SD = 2.6388.10-17.(<I2>–<I>2) capable of exactly quantifying fluctuations and temporal behaviour of measurable variable intensity (I) of analyte peaks. It has been shown, that it exactly and directly quantifies analyte concentration in solution and determines 3D molecular and electronic structures. The later task is less straightforward. It employs Arrhenius’s model equation within the framework of his transition state theory and the power capability of quantum chemical methods. The validity of the latter statements is examined, herein. The study, first, comes to grips MS collision-induced dissociation phenomena of mixtures of 2-aminobenzamide derivatized glycans. It utilizes ab initio and DFT static and molecular dynamics, molecular mechanics, and chemometrics, as well.
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Stochastic dynamics mass spectrometric 3D structural analysis of N-glycans of fetal bovine serum – an experimental and theoretical study
Published: 12 August 2022 by MDPI in 8th International Electronic Conference on Medicinal Chemistry session Emerging technologies in drug discovery
Keywords: Mass spectrometry; Stochastic Dynamics; Glycans; Structural analysis