Elucidation of structural information achievable for asphaltenes via collision-activated dissociation of their molecular ions in MSn experiments: A model compound study

Characterization of aromatic organosulfur model compounds relevant to fossil fuels by using atmospheric pressure chemical ionization with CS2and high‐resolution tandem mass spectrometry

“…The reasons for this behavior are not understood at this time. Isolation and CID of the [M–H 2 S] + fragment ion ( m / z 152) of diphenyl sulfide results in predominant losses of H • , 2 H • and C 2 H 2 (Table ), which rules out the biphenylene structure (loss of benzene) for this ion but is in agreement with the structure proposed for the fragment ion of m / z 152 shown in Scheme .…”

“…For example, the molecular ion of thiophene readily loses H • and C 2 H 2 upon CID (MS 2 experiments; Table ). These fragmentations are characteristic for aromatic radical cations with no saturated carbon atoms . No fragmentation products were observed in MS 3 experiments.…”

Structural Comparison of Asphaltenes of Different Origins Using Multi-stage Tandem Mass Spectrometry

“…25,[46][47] Based on the measured mass spectra, the apparent molecular weight distributions (MWD) were determined for six petroleum asphaltene samples originating from Bohai, Maya, Claire, Surmont, Montana and McKittrick. All of the studied asphaltenes from the American continent, Europe and China have similar apparent MWD, ranging from 200 up to 1400 Da.…”

“…CS 2 reagent has been demonstrated previously to generate stable molecular ions for asphaltenes. 25,[46][47] Furthermore, multi-stage tandem mass spectrometry was employed to examine the structures of asphaltene molecules by subjecting the selected molecular ions to collisionally activated dissociation (CAD). In addition to the apparent molecular weight distribution (MWD) and apparent average MW, structural information, including the approximate maximum number of carbons in alkyl chains and minimal sizes of the aromatic cores, was obtained.…”

Ion traps in modern mass spectrometry

“…Based on elemental composition calculations, the populations of different compound classes may be characterized and, for example, the double bond equivalents (ie, a measure of unsaturation of the hydrocarbons) may be determined. Besides the intuitive visualization, another advantage of the method is that the horizontal grouping created by the arrangement helps to remove ambiguities in elemental composition.Analytical targets besides crude oil components like asphaltenes119 are coal120 and even scrap tires. First steps toward Orbitrap MS The history of Orbitrap development is a positive example of scientific globalization that started to gain pace in the last decades of 20th century and even accelerated in the new millennium in spite of political disruptions and crises of the last decade.…”