Characterization of polar compounds in a true boiling point distillation system using electrospray ionization FT-ICR mass spectrometry

•We describe the typification of polar compounds of twelve cuts obtained from a true boiling point system.•We examine changes in the cuts composition by ESI(−) FT-ICR MS analysis.•A correlation between the composition and TAN, total sulfur and the corrosion process was performed.•The structures of s...

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Published in:	Fuel (Guildford) Vol. 115; pp. 190 - 202
Main Authors:	Dalmaschio, Guilherme P., Malacarne, Majorie M., de Almeida, Vinicius M.D.L., Pereira, Thieres M.C., Gomes, Alexandre O., de Castro, Eustaquio V.R., Greco, Sandro J., Vaz, Boniek G., Romão, Wanderson
Format:	Journal Article
Language:	English
Published:	Kidlington Elsevier Ltd 01-01-2014 Elsevier
Subjects:	Applied sciences Boiling points Carbon Distillation Distillation system Energy Energy. Thermal use of fuels Exact sciences and technology FT-ICR MS Fuels Ionization Mass spectrometry Methylation reactions Naphthenic acids Petroleomics Phenols Pyridines South America Brazil America Methylation reactions Distillation system FT-ICR MS Petroleomics Mass spectrometry Distillation Sulfur compounds Fourier transformation Molecular weight distribution Cyclotron resonance Boiling point Nitrogen compounds Oxygen compounds Polar compound Electrospray Characterization Sulfides Phenol Naphthenic acid Pyridine Corrosion Crude oil Chemical composition Methylation
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Summary:	•We describe the typification of polar compounds of twelve cuts obtained from a true boiling point system.•We examine changes in the cuts composition by ESI(−) FT-ICR MS analysis.•A correlation between the composition and TAN, total sulfur and the corrosion process was performed.•The structures of some naphthenic acids, phenols and pyridines were confirmed using ESI(±)-MS/MS. In this work, electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI(±)-FT-ICR MS) was applied in the chemical characterization of polar compounds. These compounds were identified as the oxygen-containing compound classes (naphthenic acids, O2 class, and phenols, O1 class), the sulfur-containing compound classes (mainly sulfides, S1 class), and the basic and non-basic nitrogen-containing compound classes (carbazoles and pyridines, N class). For access the sulfur-containing compounds were employed the methylation reactions. As the increasing of distillation cut temperature, the amount of O2 compounds increased (from 9 for cut 2 to 66 for cut 12), and the average molecular weight distribution, Mw, shifted to higher m/z values (Mw=169→321Da). These results were consistent with the increase of TAN with the boiling point. Plots of the DBE versus the carbon number for the O2 class of heavy distillation cuts (cuts 4–12) suggested a maximum abundance of the carbon numbers located at C12–C18 with a constant DBE of 3. For the nitrogen-containing compounds, 100 compounds were detected with m/z ranging from 160 to 414. Similar to O2 class, the amount of nitrogen species increased, and the Mw shifted for high values in function of distillation cut temperature: 6 species and Mw=206Da for cut 3; and 64 species and Mw=340Da for cut 12. The structures and the connectivity of naphthenic acids, phenols and pyridines were confirmed using ESI(±)-MS/MS. The most abundant sulfur compounds in heavy distillation cuts presented a carbon number of C23 (for cut 11) and C25 (for cut 12) with constant DBE of 3. Results of ESI(±)-FT-ICR MS contributed to the understanding of the chemical composition of Brazilian crude oil and the establishment of a correlation with the corrosion process.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	0016-2361 1873-7153
DOI:	10.1016/j.fuel.2013.07.008