High Resolution Mass Spectrometry.  Interpretation of Spectra of Petroleum Fractions

Carlson, E.G.; Paulissen, G. T.; Hunt, R. H.; O'Neal, M. J.

doi:10.1021/ac60167a032

Cited by 21 publications

(10 citation statements)

References 7 publications

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“…This is particularly observed at m / z 435 for the oxygenated species with high mass defects corresponding to C 30 H 59 O – , C 29 H 55 O 2 – , and C 28 H 51 O 3 – molecular formulas. Molecules containing high mass defects generally correspond to molecules with a high relative amount of hydrogens and therefore to molecules with low DBE values . Regarding the other detected species, changes in the ion intensity ratios were observed.…”

Section: Resultsmentioning

confidence: 96%

“…Molecules containing high mass defects generally correspond to molecules with a high relative amount of hydrogens and therefore to molecules with low DBE values. 32 Regarding the other detected species, changes in the ion intensity ratios were observed. It was characterized by a general decrease of nonoxygenated molecules and a general increase of oxygenated molecules.…”

Section: ■ Results and Discussionmentioning

confidence: 97%

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Molecular Characterization of Aged Bitumen with Selective and Nonselective Ionization Methods by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry. 1. Multiple Pressure Aging Vessel Aging Series

et al. 2021

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Bitumen is a very complex mixture corresponding to the residue from the vacuum distillation of crude oil. The complexity of such a mixture can be defined by its composition, with several thousand molecules that may contain heteroelements such as sulfur, nitrogen, and oxygen. Almost all bitumen production is used as a binder to produce asphalt pavements. Additional additives or physicochemical treatments can be used to improve the properties and lifetime of this binder. Asphalt pavements are subject to oxidative aging over the years, which leads to deterioration of the physical properties and reduces the performance and durability of the product. To have a better understanding of such mechanisms, artificial techniques can be used to simulate oxidative aging of bitumen. The most-used technique is the pressure aging vessel (PAV) which simulates the long-term aging of bitumens. To characterize oxidative aging at the molecular level, instruments such as Fourier transform ion cyclotron resonance (FTICR) are required. The ultrahigh resolution of this analyzer allows the unambiguous attribution of molecular formulas to each signal. Electrospray ionization (ESI) source was used to selectively ionize acid molecules, while atmospheric pressure photoionization (APPI) source was used to have a nonselective ionization of low-polarity molecules from bitumen. Analyses were carried out on four different PAV aging times (PAV-0h, 25h, 72h, and 96h) to characterize the aging kinetics from a bitumen sample. ESI results allowed the revealing of significant differences from the heteroatom class and family distributions starting from PAV-72h. It was defined by a general decrease of nonoxygenated families (N x and N x S y ) and by an increase of oxygenated families (O z , N x O z , O z S y , and N x O z S y ). The van Krevelen plot evidenced that aging markers correspond to low double bond equivalent (DBE) molecules. The occurrence of aldehydes and fatty acids (DBE 1) with aging in the CHO z family was characterized with DBE versus carbon number plots. Aging markers from O z S y were also characterized with occurrence of benzothiophenic (O 2 S 1 ) and sulfonic acids (O 3 S 1 ). Logically, less meaningful results were obtained with APPI. However, this nonselective source allowed the ionization of thiophenes, furans, cycloalkanes, and polycyclic aromatic hydrocarbons that were not observed in ESI measurements. Homogenic decreases in the distribution of nonoxygenated compound classes (HC, S 1 , S 2 , and N 1 ) were observed. Concerning the oxygenated molecules, an expansion of the distribution was observed, but without the occurrence of specific aging markers. Oxidation seemed to be favored on linear and naphthenic molecules and not on the highly aromatic ones.

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Section: Resultsmentioning

confidence: 96%

Section: ■ Results and Discussionmentioning

confidence: 97%

Molecular Characterization of Aged Bitumen with Selective and Nonselective Ionization Methods by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry. 1. Multiple Pressure Aging Vessel Aging Series

et al. 2021

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“…The high resolution of 2500 makes possible the determination of the structure of various ions in these compounds. Carlson et al (81), using this technique on petroleum fractions, find evidence of several molecular types not previously reported or for wffiich so far there has been only indirect evidence.…”

Section: Mass Spectramentioning

confidence: 68%

Mass Spectrometry

Reese¹

1962

Anal. Chem.

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The volume of literature on the subject of mass spectrometry continues to increase and is indicative of the usefulness of the technique in determining various parameters of chemical and physical significance. This review is intended to cover those articles appearing in the literature from January 1960 to November 1961. Momigny (357) reviews the subject in relation to the physical chemistry of molecules and Wagner (498) reviews it with respect to hydrocarbon reactions. The annual Japanese review appears by Tsuchiya, Hashizume, and Someno (486).

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“…The history of commercial HR-MS products began in the 1940’s. The Chemical Electrodynamics Corporation entered the MS commercial market in 1943 with the 21–101 Mass Spectrometer based on magnetic sector technology; it was used to assess petroleum hydrocarbons and had an estimated mass resolution of 0.05 Da at 250 Da (R ~ 4000) (Carlson et al 1960). The Omegatron, based on vacuum tube technology, was developed by University of Minnesota in 1949 as an MS instrument designed primarily as a residual gas analyzer separating unit Da gases for vacuum applications (Zdanuk et al 1960); a patent filed in 1957 indicates that it was improved to achieve resolution to ~0.01 Da @ 250 Da (R ~ 25 000) (McNarry and Hobson 1957).…”

Section: High-resolution Mass Spectrometry: a Brief Historymentioning

confidence: 99%

Beyond monoisotopic accurate mass spectrometry: ancillary techniques for identifying unknown features in non-targeted discovery analysis

2018

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High-resolution mass spectrometry (HR-MS) is an important tool for performing non-targeted analysis for investigating complex organic mixtures in human or environmental media. This perspective demonstrates HR-MS compound identification strategies using atom counting, isotope ratios, and fragmentation pattern analysis based on ‘exact’ or ‘accurate’ mass, which allows analytical distinction among mass fragments with the same integer mass, but with different atomic constituents of the original molecules. Herein, HR-MS technology is shown to narrow down the identity of unknown compounds for specific examples, and ultimately inform future analyses when these compounds reoccur. Although HR-MS is important for all biological media, this is particularly critical for new methods and instrumentation invoking exhaled breath condensate, particles, and aerosols. In contrast to standard breath gas-phase analyses where 1 mass unit (Da) resolution is generally sufficient, the condensed phase breath media are particularly vulnerable to errors in compound identification because the larger organic non-volatile molecules can form identical integer mass fragments from different atomic constituents which then require high-resolution mass analyses to tell them apart.

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High Resolution Mass Spectrometry. Interpretation of Spectra of Petroleum Fractions

Abstract: A coinicident-field mass spectrometer, which has a resolving power approaching one order of magnitude higher than that of the conventional analytical

Cited by 21 publications

References 7 publications

Molecular Characterization of Aged Bitumen with Selective and Nonselective Ionization Methods by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry. 1. Multiple Pressure Aging Vessel Aging Series

Molecular Characterization of Aged Bitumen with Selective and Nonselective Ionization Methods by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry. 1. Multiple Pressure Aging Vessel Aging Series

Mass Spectrometry

Beyond monoisotopic accurate mass spectrometry: ancillary techniques for identifying unknown features in non-targeted discovery analysis

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