Identification of Ion Series Using Ion Mobility Mass Spectrometry: The Example of Alkyl-Benzothiophene and Alkyl-Dibenzothiophene Ions in Diesel Fuels

Abstract

Ion mobility-mass spectrometry (IMMS) has been presented as a promising method for analysis of highly complex mixtures. This coupling adds an additional postionization separation dimension to MS. The IM separation of ions is obtained in the millisecond time scale and can be particularly helpful when chromatographic separation is not possible. For obtaining relevant information about the samples, data processing is usually the bottleneck because of the high amount of data generated with IMMS. In the current work, we present a new workflow using specific comparison software dedicated to IMMS data, which allows one to compare m/z-drift time plots to highlight differences between samples. Two diesel fuels have been compared, i.e., the feed and the product of hydrodesulfurization (HDS) process, and this approach allowed us to clearly highlight the variation of intensity of several ions distributed along the plots of both samples. Accurate mass measurements and post IM collision induced dissociation experiments allowed us to identify two series of polycyclic aromatic sulfur-containing heterocycle (PASH) compounds among the matrix ions.

Fast screening of polycyclic aromatic hydrocarbons using trapped ion mobility spectrometry – mass spectrometry

“…Previous work has shown the advantage of ion mobility spectrometry coupled to mass spectrometry for the separation and identification of PAHs from crude oils with varying complexity. 10 With the advent of trapped ion mobility spectrometry, higher analytical separation power and improved molecular characterization has become possible. 11–13 …”

Molecular Fingerprints and Speciation of Crude Oils and Heavy Fractions Revealed by Molecular and Elemental Mass Spectrometry: Keystone between Petroleomics, Metallopetroleomics, and Petrointeractomics

“…33,34 IMS-MS has proven to be an efficient method for rapidly characterizing petroleum samples without the requirement of sample pretreatment 35 or preparation. 36 By comparing a feed and a process product, Maire et al 37 highlighted the presence of PASHs by using IMS-MS. The same approach was utilized to characterize naphthenic acid extracted from oil sand and to identify the isomeric species.…”

Application of molecular dynamics simulation to improve the theoretical prediction for collisional cross section of aromatic compounds with long alkyl chains in crude oils

“…Structural identification is key for understanding the chemical nature of complex mixtures like crude oil . To date, a variety of analytical techniques have been used to identify the structures of aromatic compounds in crude oil . However, all the techniques have inherent limitations for the structural elucidation of crude oil components.…”