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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