Identifying the Transients and Transformation Products in Hydroxyl Radical–Methimazole Reactions Using DFT and UPLC-Q-TOF MS/MS Approaches
Kavanal P. Prasanthkumar,
Faseelath Valayankadan,
Charuvila T. Aravindakumar
et al.
Abstract:Oxidative reactions of the hydroxyl radical (•OH) with methimazole (MMI), an antithyroid drug, are crucial for understanding its fate in oxidizing environments. By synergistically integrating density functional theory and ultraperformance liquid chromatography−quadrupole time-of-flight tandem mass spectrometry (UPLC-Q-TOF MS/MS) techniques, we elucidated the transients and transformation products (TPs) arising from the •OH−MMI reactions. We probed two hydrogen-atom abstraction (HA) reactions, three radical add… Show more
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