Data associated with ‘Molecular Characterization of Strongly and Weakly Interfacially Active Asphaltenes by High-Resolution Mass Spectrometry’

Asphaltenes are a complex mixture of molecular structures with a variety of functionalities, which in turn impacts their physical properties. Discriminating between asphaltenes that are strongly and weakly interfacially active is providing new direction to mitigate asphaltene-related problems. Whole asphaltenes (WA) were extracted from a South American heavy crude oil, further fractionated into interfacially active asphaltenes (IAA) and remaining asphaltenes (RA), and molecularly characterized by positive-ion (+) atmospheric pressure photoionization (APPI) using a 9.4 tesla Fourier transform ion cyclotron mass spectrometer (FT-ICR MS). The IAA fraction was found to contain a greater abundance of heteroatoms with > 50% of IAA containing two or more heteroatoms as compared to ~30% for RA. The IAA fraction was enriched in oxygen containing species, more specifically higher-order Ox and OxSy groups that were predominantly of low DBE. Gas-phase fragmentation of RA and IAA precursor ions (m/z 650) by infrared multiphoton dissociation (IRMPD) revealed an abundance of multi-core motifs in IAA, while RA was found to be a mixture of single-core and multi-core structures. Analysis of the fragmented ions showed a prevalence of nitrogen-containing species of high DBE (aromatic molecular structures), while oxygen-containing species were most likely associated with aliphatic side chains. Extrography fractionation of RA and IAA verified the abundance of multi-core motifs in IAA which were highly-polar and of low DBE and carbon number. These ‘atypical’ structures of IAA are classified as asphaltenes as a result of their functionality and polarity rather than high aromaticity.