Abstract
BackgroundCollision induced dissociation (CID) in the triple quadrupole mass spectrometer system (QQQ) typically yields more abundant fragment ions than those produced with resonance excitation in the presence of helium gas in the ion trap mass spectrometer system (IT). Detailed product ion spectra can be obtained from one stage MS2 scan using the QQQ. In contrast, generating the same number of fragment ions in the ion trap requires multiple stages of fragmentation (MSn) using CID via in-trap resonance excitation with the associated time penalties and drop in sensitivity.ResultsThe use of in-source fragmentation with electrospray ionization (ESI) followed by product ion scan (MS2) in a triple quadrupole mass spectrometer system, was demonstrated. This process enhances the qualitative power of tandem mass spectrometry to simulate the MS3 of ion trap for a comprehensive study of fragmentation mechanisms. A five pharmacologically significant (1Z, 2E)-N-arylpropanehydrazonoyl chlorides (3a-e) were chosen as model compounds for this study. In this work, detailed fragmentation pathways were elucidated by further dissociation of each fragment ion in the ion spectrum, essentially, by incorporating fragmentor voltage induced dissociation (in-source fragmentation) and isolation of fragments in a quadrupole cell Q1. Subsequently, CID occurs in cell, Q2, and fragment ions are analyzed in Q3 operated in product ion mode this process can be referred to as pseudo-MS3 scan mode.ConclusionsThis approach allowed unambiguous assignment of all fragment ions using tandem mass spectrometer and provided adequate sensitivity and selectivity. It is beneficial for structure determination of unknown trace components. The data presented in this paper provide useful information on the effect of different substituents on the ionization/fragmentation processes and can be used in the characterization of this important class of compounds.
Highlights
Collision induced dissociation (CID) in the triple quadrupole mass spectrometer system (QQQ) typically yields more abundant fragment ions than those produced with resonance excitation in the presence of helium gas in the ion trap mass spectrometer system (IT)
Several types of ionization methods are available for use in mass spectrometry studies, such as electrospray ionization (ESI), matrix assisted laser desorption ionization (MALDI), chemical ionization (CI), atmospheric pressure chemical ionization (APCI), or electron impact (EI)
Mass spectrometry has shown to be an effective tool for the structural characterization of the synthesized compounds 3a-e
Summary
Mass spectrometry has shown to be an effective tool for the structural characterization of the synthesized compounds 3a-e. This work demonstrated a comprehensive fragmentation mechanism study of compounds 3a-e using the combination of induced in-source fragmentation with product ion scan (MS2). The highly sensitive product ion spectra of compounds 3a-e were obtained from a single-stage MS2 scan with abundant product ions and no low mass cut-off. The detailed fragmentation pathways of all ions observed in the in-source fragmentation spectrum of compounds 3a-e were elucidated by further dissociation of each of these fragment ions using the product ion (MS2) scan mode. Authors’ contributions ASA proposed the subject, designed the study, and wrote the draft version of the manuscript. MA conducted the mass spectrometric analysis of the compounds. HA conducted the synthesis of the investigated compounds and wrote the chemistry part of the manuscript. AK participated in study design, literature review, mass spectrometric analysis and preparation of the manuscript.
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