Reagent and analyte ion hydrates in secondary electrospray ionization mass spectrometry (SESI-MS), their equilibrium distributions and dehydration in an ion transfer capillary: Modelling and experiments
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F21%3A00541427" target="_blank" >RIV/61388955:_____/21:00541427 - isvavai.cz</a>
Result on the web
<a href="http://hdl.handle.net/11104/0318988" target="_blank" >http://hdl.handle.net/11104/0318988</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/rcm.9047" target="_blank" >10.1002/rcm.9047</a>
Alternative languages
Result language
angličtina
Original language name
Reagent and analyte ion hydrates in secondary electrospray ionization mass spectrometry (SESI-MS), their equilibrium distributions and dehydration in an ion transfer capillary: Modelling and experiments
Original language description
Rationale: Secondary electrospray ionization (SESI) in a water spray environment at atmospheric pressure involves the reactions of hydrated hydronium reagent ions, H3O+(H2O)n, with trace analyte compounds in air samples. Understanding the formation and dehydration of reagent and analyte ions is the foundation for meaningful quantification of trace compounds by SESI-mass spectrometry (MS). Methods: A numerical model based on gas-phase ion thermochemistry is developed that describes equilibria in H3O+(H2O)n reagent cluster ion distributions and ligand switching reactions with polar NH3 molecules leading to equilibrated hydrated ammonium ions NH4+(H2O)m. The model predictions are compared with experimental results obtained using a cylindrical SESI source coupled to an ion-trap mass spectrometer via a heated ion transfer capillary. Non-polar isoprene, C5H8, was used to further probe the nature of the reagent ions. Results: Equilibrium distributions of H3O+(H2O)n ions and their reactions with NH3 molecules have been characterized by the model in the near-atmospheric pressure SESI source. NH3 analyte molecules displace H2O ligands from the H3O+(H2O)n ions at the collisional rate forming NH4+(H2O)m ions, which travel through the heated ion transfer capillary losing H2O molecules. The data for variable NH3 concentrations match the model predictions and the C5H8 test substantiates the notion of dehydration in the heated capillary. Conclusions: Large cluster ions formed in the SESI region are dehydrated to H3O+(H2O)1,2,3 and NH4+(H2O)1,2 while passing through the heated capillary, and considerable diffusion losses also occur. This phenomenon is also predicted for other polar analyte molecules, A, that can undergo similar switching reactions, thus forming AH+ and AH+(H2O)m analyte ions.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA18-12902S" target="_blank" >GA18-12902S: Secondary electrospray ionization mass spectrometry (SESI-MS) for quantification of gaseous analytes in air, headspace and breath</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Rapid Communications in Mass Spectrometry
ISSN
0951-4198
e-ISSN
1097-0231
Volume of the periodical
35
Issue of the periodical within the volume
7
Country of publishing house
GB - UNITED KINGDOM
Number of pages
10
Pages from-to
e9047
UT code for WoS article
000626077200011
EID of the result in the Scopus database
2-s2.0-85102028101