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3D-O14-1445 PDF
Application of Trapped Ion Mobility Mass Spectrometry and Theoretical Structural Modelling for Characterization of Monoterpene Organosulfates in Laboratory Secondary Organic Aerosol
Organosulfates (OS) are one of the most ubiquitous marker compounds in the ambient secondary organic aerosol (SOA). While a number of studies report their presence in the ambient aerosol samples, the structures of OS species remain unclear owing to the presence of structural isomers and lack of authentic standard compounds.
In this work, we use high performance liquid performance chromatography coupled to trapped ion mobility mass spectrometry (Agilent 1290 HPLC and Bruker TimsTOF) to obtain collision cross section (CCS) values of organosulfate compounds originating form α-pinene oxidation. The measured CCS values are compared against computationally calculated CCS values from MobCal-MPI (Ieritano et al., 2019). Using this method, we were able to assign the structures of C10H17O6S- organosulfates to closed shell α-pinene oxide structures rather than previously reported open shell pinonaldehyde structures.