<div>Mass spectrometry (MS) is a powerful and versatile analytical tool that is extensively used for the identification and analysis of complex mixtures. The ability to couple MS to atmospheric pressure ionization techniques and high-performance liquid chromatography (HPLC) or gas chromatography (GC) provides a high degree of experimental flexibility. MS is based on the analysis of gas-phase ions. Gas-phase ions are manipulated within the mass spectrometer and separated for detection based on their mass-to-charge (m/z) ratio.</div><div>One of the most commonly used techniques for complex mixture analysis is tandem mass spectrometry (MS<sup>n</sup>). MS<sup>n</sup> involves the isolation of the desired ion and allowing it to undergo reactions, such as collision-activated dissociation (CAD) or ion-molecule reactions. Based on the generated product ions, structural information can be obtained for unknown analytes in complex mixtures. In addition, MS<sup>n</sup> methods based on diagnostic gas-phase ion-molecule reactions have been demonstrated to provide a general and predictable tool to identify specific functional groups in unknown ionized analytes and to classify unknown analytes into different compound classes depending on their functionalities.</div><div>The research described in this dissertation mainly focuses on the development of tandem mass spectrometric methods based on gas-phase ion-molecule reactions and/or CAD for the identification of the <i>N</i>-nitroso functionality, which is present in some potentially mutagenic drug impurities. Furthermore, the dissertation discusses combining machine learning and MS<sup>n </sup>experiments based on diagnostic ion-molecule reactions of 2-methoxypropene to predict reaction outcomes in a semiautomated fashion for protonated analytes containing specific functional groups. Lastly, chemical characterization and gas-phase reactivity of the boron-centered radical dianion [B<sub>12</sub>I<sub>11</sub>]<sup>2-•</sup> toward some organic molecules are discussed.</div>
| Identifer | oai:union.ndltd.org:purdue.edu/oai:figshare.com:article/19175492 |
| Date | 18 April 2022 |
| Creators | Judy Kuan-Yu Liu (12089855) |
| Source Sets | Purdue University |
| Detected Language | English |
| Type | Text, Thesis |
| Rights | CC BY 4.0 |
| Relation | https://figshare.com/articles/thesis/APPLICATION_OF_TANDEM_MASS_SPECTROMETRIC_METHODS_BASED_ON_ION-MOLECULE_REACTIONS_FOR_DRUG_DEVELOPMENT_AND_CHARACTERIZATION_OF_BORON-CENTERED_RADICAL_DIANION/19175492 |
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