Clustering of simple aminosulfonic acids – electrospray ionization mass spectrometric study

Haupa, Karolina Anna; Szewczuk, Zbigniew; Mielke, Zofia

doi:10.1002/rcm.6655

Cited by 7 publications

(5 citation statements)

References 27 publications

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“…9). 153 Finally, it is worth mentioning that solute clustering has also been reported for a series of other small organic molecules, including urea, 161,162 citrate, 163 aminosulfonic acids, 164 and many more. [165][166][167] In some of these cases, a rather large degree of association was postulated, with species containing up to 100 monomeric units.…”

Section: Amino Acidsmentioning

confidence: 95%

Pre-nucleation clusters as solute precursors in crystallisation

et al. 2014

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Crystallisation is at the heart of various scientific disciplines, but still the understanding of the molecular mechanisms underlying phase separation and the formation of the first solid particles in aqueous solution is rather limited. In this review, classical nucleation theory, as well as established concepts of spinodal decomposition and liquid-liquid demixing, is introduced together with a description of the recently proposed pre-nucleation cluster pathway. The features of pre-nucleation clusters are presented and discussed in relation to recent modifications of the classical and established models for phase separation, together with a review of experimental work and computer simulations on the characteristics of pre-nucleation clusters of calcium phosphate, calcium carbonate, iron(oxy)(hydr)oxide, silica, and also amino acids as an example of small organic molecules. The role of pre-nucleation clusters as solute precursors in the emergence of a new phase is summarized, and the link between the chemical speciation of homogeneous solutions and the process of phase separation via pre-nucleation clusters is highlighted.

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Section: Amino Acidsmentioning

confidence: 95%

Pre-nucleation clusters as solute precursors in crystallisation

et al. 2014

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“…The contributions of the singly and doubly charged anions of the same m/z value were estimated by comparing an experimental spectrum with the simulated spectra for singly and doubly charged anions, as described earlier. [36] In Fig. 1B the Figure 1.…”

Section: Resultsmentioning

confidence: 91%

“…The doubly negatively charged peak corresponding to n = 11 cluster was identified only for very concentrated solutions. The contributions of the singly and doubly charged anions of the same m / z value were estimated by comparing an experimental spectrum with the simulated spectra for singly and doubly charged anions, as described earlier . In Fig.…”

Section: Resultsmentioning

confidence: 99%

Clustering of sulfamic acid: ESI MS and theoretical study

et al. 2015

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Sulfamic acid has wide application in industry and has been suggested to act as an effective nucleation agent for the formation of aerosols and cloud particles. From the point of view of the role that sulfamic acid may play in aerosol formation, the study of its homoaggregation is important. Gas phase clustering study was performed for sulfamic acid H3N·SO3, (ASA), from water and methanol-water solutions, by help of a TOF-Q spectrometer equipped with electrospray ionization source, in the negative-ion mode. The structure and stability of the (H3N·SO3)n and [(H3N·SO3)n-H](-) (n = 1-6) were studied using DFT/B3LYP/aug-cc-pVDZ method. The ESI MS study evidenced that both singly and doubly charged clusters are formed when the acids are electrosprayed from water solutions; they may be described as [(H3N·SO3)n-zH](z-) where z = 1 or 2. The largest identified clusters are built of 20 monomers. The theoretical studies showed that formation of higher order (ASA)n aggregates in the gas phase is energetically profitable. In contrast with the gas phase, aqueous solution does not favor the formation of (ASA)n aggregates. The study led to the conclusion that the ASA clusters are formed in the gas phase under the experimental conditions of the mass spectrometer. A hypothetical mechanism concerning the formation of the doubly negatively charged anionic aggregates is discussed. The obtained data suggest that small (NH3·SO3)n aggregates may also contribute to formation of aerosols in heavily polluted atmospheres with relatively large NH3 concentration.

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“…Alkali metal‐analyte clustering effect has been reported in ESI‐MS . A study conducted by Moini et al found that alkali metal salt clusters from sodium trifluoroacetate could offer an added advantage as a calibration standard in ESI MS .…”

Section: Introductionmentioning

confidence: 99%

“…This model has been verified by other groups supporting the concept that nonpolar functional groups increase surface activity driving higher ESI response. 8,[14][15][16] Alkali metal-analyte clustering effect has been reported in ESI-MS. [17][18][19][20] A study conducted by Moini et al found that alkali metal salt clusters from sodium trifluoroacetate could offer an added advantage as a calibration standard in ESI MS. 21 Wang and Cole reported that the formation of alkali metal-analyte clusters during the ESI process was consistent with the charge residue model. 22 In preliminary studies on oxidative coupling of monolignols using ferric chloride, we used GC-MS to elucidate product distributions.…”

Section: Introductionmentioning

confidence: 99%

A comparative study of the electrospray ionization response of β‐O‐4′ lignin model compounds

Asare

Lynn

2019

J Mass Spectrom

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Electrospray ionization mass spectrometry has recently become the technique of choice for rapid characterization of lignin degradation products. However, the fundamental question of the relationship between lignin structure and ionization efficiency has not been explored. In this work, we studied the electrospray ionization response of five structurally similar β‐O‐4′ model lignin compounds using lithium cationization in the positive electrospray ionization mode. The studied compounds have the same β‐O‐4′ backbone structure but differ at the α‐position by increasing nonpolar side chains. Our results show a correlation between the ionization response and the length of the nonpolar side chain, with analytes having the longest side chain recording the highest ESI response in the full scan mode. Factors affecting the formation of analyte ions and analyte cluster ions were also studied. We have shown for the first time in this work that the introduction of a nonpolar group onto a β‐O‐4′ lignin compound can increase the lithium cationization ESI response in the positive ion mode.

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Clustering of simple aminosulfonic acids – electrospray ionization mass spectrometric study

Cited by 7 publications

References 27 publications

Pre-nucleation clusters as solute precursors in crystallisation

Pre-nucleation clusters as solute precursors in crystallisation

Clustering of sulfamic acid: ESI MS and theoretical study

A comparative study of the electrospray ionization response of β‐O‐4′ lignin model compounds

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