Predicting Preferences for Adduct Formation in Electrospray Ionization: The Case Study of Succinic Acid
Само за регистроване кориснике
2023
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
A simple theoretical approach is developed that can be used to predict the preference of ion adduct formation (with alkali Li+, Na+, K+ and alkaline earth Ca2+, Mg2+ metals) in electrospray ionization mass spectrometry (ESI-MS) of succinic acid, associated with several protonation/deprotonation equilibria. The applied strategy consists of using a vacuum environment as well as both implicit and explicit solvation of reactive sites and density functional theory as the method of choice. These distinct levels of theory mimic the smooth transition between the condensed environment and free ion in the gas phase. Good correlation between the Gibbs free energies for protonation/adduct formation processes with peak observation in the obtained mass spectra provide insight into the physical basis behind adduct preference and selectivity. This signifies the relationship between microscopic interactions, ionization efficiency, and types of ions that reach the detector.
Кључне речи:
electrosprayionizationmassspectrometry(ESI-MS) / succinic acidИзвор:
Journal of the American Society for Mass Spectrometry, 2023, 34, 4, 562-569Издавач:
- American Chemical Society (ACS)
Институција/група
IHTMTY - JOUR AU - Stepanović, Stepan AU - Hopfgartner, Gérard PY - 2023 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/7222 AB - A simple theoretical approach is developed that can be used to predict the preference of ion adduct formation (with alkali Li+, Na+, K+ and alkaline earth Ca2+, Mg2+ metals) in electrospray ionization mass spectrometry (ESI-MS) of succinic acid, associated with several protonation/deprotonation equilibria. The applied strategy consists of using a vacuum environment as well as both implicit and explicit solvation of reactive sites and density functional theory as the method of choice. These distinct levels of theory mimic the smooth transition between the condensed environment and free ion in the gas phase. Good correlation between the Gibbs free energies for protonation/adduct formation processes with peak observation in the obtained mass spectra provide insight into the physical basis behind adduct preference and selectivity. This signifies the relationship between microscopic interactions, ionization efficiency, and types of ions that reach the detector. PB - American Chemical Society (ACS) T2 - Journal of the American Society for Mass Spectrometry T1 - Predicting Preferences for Adduct Formation in Electrospray Ionization: The Case Study of Succinic Acid VL - 34 IS - 4 SP - 562 EP - 569 DO - 10.1021/jasms.2c00297 ER -
@article{ author = "Stepanović, Stepan and Hopfgartner, Gérard", year = "2023", abstract = "A simple theoretical approach is developed that can be used to predict the preference of ion adduct formation (with alkali Li+, Na+, K+ and alkaline earth Ca2+, Mg2+ metals) in electrospray ionization mass spectrometry (ESI-MS) of succinic acid, associated with several protonation/deprotonation equilibria. The applied strategy consists of using a vacuum environment as well as both implicit and explicit solvation of reactive sites and density functional theory as the method of choice. These distinct levels of theory mimic the smooth transition between the condensed environment and free ion in the gas phase. Good correlation between the Gibbs free energies for protonation/adduct formation processes with peak observation in the obtained mass spectra provide insight into the physical basis behind adduct preference and selectivity. This signifies the relationship between microscopic interactions, ionization efficiency, and types of ions that reach the detector.", publisher = "American Chemical Society (ACS)", journal = "Journal of the American Society for Mass Spectrometry", title = "Predicting Preferences for Adduct Formation in Electrospray Ionization: The Case Study of Succinic Acid", volume = "34", number = "4", pages = "562-569", doi = "10.1021/jasms.2c00297" }
Stepanović, S.,& Hopfgartner, G.. (2023). Predicting Preferences for Adduct Formation in Electrospray Ionization: The Case Study of Succinic Acid. in Journal of the American Society for Mass Spectrometry American Chemical Society (ACS)., 34(4), 562-569. https://doi.org/10.1021/jasms.2c00297
Stepanović S, Hopfgartner G. Predicting Preferences for Adduct Formation in Electrospray Ionization: The Case Study of Succinic Acid. in Journal of the American Society for Mass Spectrometry. 2023;34(4):562-569. doi:10.1021/jasms.2c00297 .
Stepanović, Stepan, Hopfgartner, Gérard, "Predicting Preferences for Adduct Formation in Electrospray Ionization: The Case Study of Succinic Acid" in Journal of the American Society for Mass Spectrometry, 34, no. 4 (2023):562-569, https://doi.org/10.1021/jasms.2c00297 . .