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Title: Resolution and chemical formula identification of aromatic hydrocarbons and aromatic compounds containing sulfur, nitrogen, or oxygen in petroleum distillates and refinery streams

Abstract

An all-glass heated inlet system has been interfaced to a dual-trap Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer. The inlet vaporizes a mixture of species of widely different boiling points, and the interface maintains a large (factor of 10{sup 10}) pressure gradient between the inlet and the mass spectrometer, making possible the analysis of petroleum distillates and refinery streams at very high mass resolution. The FT-ICR mass spectrum of a gas oil aromatic neutral fraction contained peaks resulting from the resolution of ions having 358 distinct formulas over a mass range nearly 42 u. C{sub 3}/SH{sub 4}, {sup 13}C/CH, {sup 13}CH/ N, CH{sub 2}/N, and other mass doublets were baseline-resolved, yielding typical mass measurement inaccuracies of nearly 1 ppm. For example, {sup 13}C{sup 12}C{sub 17}H{sub 20}S{sup +} and C{sub 21}H{sub 17} {sup +}, which differ by only 0.0011 u at nearly 269 u, were clearly resolved. A 40000 resolving power low-voltage spectrum of the aromatic neutrals, acquired by use of a Kratos MS-50 double-focusing instrument, was processed with a computer-based deisotoping/formula assignment procedure. The algorithm of the program is outlined and illustrated. Remarkably good agreement exists between the FT-ICR and MS-50 results. 66 refs., 6 figs., 5 tabs.

Authors:
;  [1];  [2]
  1. Florida State Univ., Tallahassee, FL (United States)
  2. Univ. of Illinois, Chicago, IL (United States)
Publication Date:
OSTI Identifier:
223623
Resource Type:
Journal Article
Journal Name:
Analytical Chemistry (Washington)
Additional Journal Information:
Journal Volume: 68; Journal Issue: 1; Other Information: PBD: 1 Jan 1996
Country of Publication:
United States
Language:
English
Subject:
02 PETROLEUM; 40 CHEMISTRY; AROMATICS; MASS SPECTRA; ORGANIC SULFUR COMPOUNDS; ORGANIC NITROGEN COMPOUNDS; PETROLEUM DISTILLATES; QUALITATIVE CHEMICAL ANALYSIS; CHEMICAL COMPOSITION; HYDROCARBONS; EXPERIMENTAL DATA; NUMERICAL DATA; ALGORITHMS

Citation Formats

Guan, S, Marshall, A G, and Scheppele, S E. Resolution and chemical formula identification of aromatic hydrocarbons and aromatic compounds containing sulfur, nitrogen, or oxygen in petroleum distillates and refinery streams. United States: N. p., 1996. Web. doi:10.1021/ac9507855.
Guan, S, Marshall, A G, & Scheppele, S E. Resolution and chemical formula identification of aromatic hydrocarbons and aromatic compounds containing sulfur, nitrogen, or oxygen in petroleum distillates and refinery streams. United States. https://doi.org/10.1021/ac9507855
Guan, S, Marshall, A G, and Scheppele, S E. 1996. "Resolution and chemical formula identification of aromatic hydrocarbons and aromatic compounds containing sulfur, nitrogen, or oxygen in petroleum distillates and refinery streams". United States. https://doi.org/10.1021/ac9507855.
@article{osti_223623,
title = {Resolution and chemical formula identification of aromatic hydrocarbons and aromatic compounds containing sulfur, nitrogen, or oxygen in petroleum distillates and refinery streams},
author = {Guan, S and Marshall, A G and Scheppele, S E},
abstractNote = {An all-glass heated inlet system has been interfaced to a dual-trap Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer. The inlet vaporizes a mixture of species of widely different boiling points, and the interface maintains a large (factor of 10{sup 10}) pressure gradient between the inlet and the mass spectrometer, making possible the analysis of petroleum distillates and refinery streams at very high mass resolution. The FT-ICR mass spectrum of a gas oil aromatic neutral fraction contained peaks resulting from the resolution of ions having 358 distinct formulas over a mass range nearly 42 u. C{sub 3}/SH{sub 4}, {sup 13}C/CH, {sup 13}CH/ N, CH{sub 2}/N, and other mass doublets were baseline-resolved, yielding typical mass measurement inaccuracies of nearly 1 ppm. For example, {sup 13}C{sup 12}C{sub 17}H{sub 20}S{sup +} and C{sub 21}H{sub 17} {sup +}, which differ by only 0.0011 u at nearly 269 u, were clearly resolved. A 40000 resolving power low-voltage spectrum of the aromatic neutrals, acquired by use of a Kratos MS-50 double-focusing instrument, was processed with a computer-based deisotoping/formula assignment procedure. The algorithm of the program is outlined and illustrated. Remarkably good agreement exists between the FT-ICR and MS-50 results. 66 refs., 6 figs., 5 tabs.},
doi = {10.1021/ac9507855},
url = {https://www.osti.gov/biblio/223623}, journal = {Analytical Chemistry (Washington)},
number = 1,
volume = 68,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 1996},
month = {Mon Jan 01 00:00:00 EST 1996}
}