Characterization of Athabasca Bitumen Heavy Vacuum Gas Oil Distillation Cuts by Negative/Positive Electrospray Ionization and Automated Liquid Injection Field Desorption Ionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

Abstract

We have analyzed eight heavy vacuum gas oil (HVGO) distillation fractions, initial boiling point (IBP)−343, 343−375, 375−400, 400−425, 425−450, 450−475, 475−500, and 500−525 °C, of an Athabasca bitumen by Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS). Acidic, basic, and nonpolar components were detected by negative-ion and positive-ion electrospray ionization (ESI) and automated liquid injection field desorption ionization (LIFDI) positive-ion FT-ICR MS. Ultrahigh mass resolving power (m/Δm 50% ≈ 350 000) and high mass accuracy (<500 ppb) facilitate the assignment of a unique elemental composition to each peak in the mass spectrum. Thus, each distillate was characterized by mass, heteroatom class, type (number of rings and double bonds), and carbon number distribution to correlate compositional changes with increased boiling point. Negative-ion ESI FT-ICR MS identifies high relative abundance nonaromatic O2 species that span the entire distillation range. All ionization methods reveal an increase in double-bond equivalents (DBE, the number of rings plus double bonds) and carbon number with increased distillation temperature. In addition, some structural information can be inferred from increases in DBE value with increased distillation temperature. Summed data for individual distillation cuts yield class specific isoabundance contours similar to that for the feed HVGO, suggesting that class-specific carbon number and DBE distributions for individual distillation cuts could be estimated from the high-resolution feed HVGO mass spectrum.

Characterization of nitrogen compounds in coker gas oil by electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry and Fourier transform infrared spectroscopy

“…In recent years, electrospray ionization (ESI) coupled with Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) has been widely applied for characterizing nitrogen compounds in crude oil and its distillates [ 11 – 15 ], oil bitumen sands [ 16 ], and shale oils [ 17 , 18 ]. ESI FT-ICR MS can be used to identify the molecular structure of nitrogen compounds with high-molecular-weight and double-bond equivalent (DBE) values.…”

Characterization of Basic Nitrogen-Containing Compounds in the Products of Lube Base Oil Processing by Electrospray Ionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

“…Positive-ion ESI can selectively ionize heteroatom species, such as basic nitrogen compounds, and negative-ion ESI can be used for acids and neutral nitrogen compounds. 2,6,7 Smith et al 8 analyzed the polar heteroatom species including basic and neutral nitrogen compounds in eight heavy vacuum gas oil (HVGO) distillation fractions with different boiling ranges of Athabasca bitumen by positive-and negative-mode ESI FT-ICR MS. Liu et al 4 has characterized the composition of basic nitrogen compounds in the products of Liaohe atmospheric residue hydrocracking including VGOs by positiveion ESI coupled with FT-ICR MS.…”

Distribution of nitrogen and oxygen compounds in shale oil distillates and their catalytic cracking performance

“…ESI coupled with FT-ICR MS can yield comprehensive classes (numbers of N, O, and S atoms in a molecule), types (numbers of rings plus double bonds), molecular weights, and alkylation (numbers of carbon atoms) distributions of the polar heteroatomic compounds (Stanford et al 2006). Therefore, ESI FT-ICR MS has been widely employed to identify the nitrogen-and oxygen-containing species in crude oil and its distillates (Qian et al 2001a;Klein et al 2006;Shi et al 2010a;Smith et al 2008), coker gas oil (Zhu et al 2011;Shi et al 2010b), and shale oils (Jin et al 2012;Tong et al 2013;Chen et al 2012;Bae et al 2010).…”