Kinetics of reactions of NH4+ with some biogenic organic molecules and monoterpenes in helium and nitrogen carrier gases: A potential reagent ion for selected ion flow tube mass spectrometry

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F22%3A00558892" target="_blank" >RIV/61388955:_____/22:00558892 - isvavai.cz</a>

Výsledek na webu

<a href="http://hdl.handle.net/11104/0332388" target="_blank" >http://hdl.handle.net/11104/0332388</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/rcm.9328" target="_blank" >10.1002/rcm.9328</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Kinetics of reactions of NH4+ with some biogenic organic molecules and monoterpenes in helium and nitrogen carrier gases: A potential reagent ion for selected ion flow tube mass spectrometry

Popis výsledku v původním jazyce

Rationale To assess the suitability of NH4+ as a reagent ion for trace gas analysis by selected ion flow tube mass spectrometry, SIFT-MS, its ion chemistry must be understood. Thus, rate coefficients and product ions for its reactions with typical biogenic molecules and monoterpenes need to be experimentally determined in both helium, He, and nitrogen, N-2, carrier gases. Methods NH4+ and H3O+ were generated in a microwave gas discharge through an NH3 and H2O vapour mixture and, after m/z selection, injected into He and N-2 carrier gas. Using the conventional SIFT method, NH4+ reactions were then studied with M, the biogenic molecules acetone, 1-propanol, 2-butenal, trans-2-heptenal, heptanal, 2-heptanone, 2,3-heptanedione and 15 monoterpene isomers to obtain rate coefficients, k, and product ion branching ratios. Polarisabilities and dipole moments of the reactant molecules and the enthalpy changes in proton transfer reactions were calculated using density functional theory. Results The k values for the reactions of the biogenic molecules were invariably faster in N-2 than in He but similar in both bath gases for the monoterpenes. Adducts NH4+M were the dominant product ions in He and N-2 for the biogenic molecules, whereas both MH+ and NH4+M product ions were observed in the monoterpene reactions. The monoterpene ratio correlating (R-2 = 0.7) with the proton affinity, PA, of the monoterpene molecule as calculated. The data indicate that this adduct ion formation is the result of bimolecular rather than termolecular association. Conclusions NH4+ can be a useful reagent ion for SIFT-MS analyses of molecules with PA(M) < PA(NH3) when the dominant single product ion is the adduct NH4+M. For molecules with PA(M) > PA(NH3), such as monoterpenes, both MH+ and NH4+M ions are likely products, which must be determined along with k by experiment.

Název v anglickém jazyce

Kinetics of reactions of NH4+ with some biogenic organic molecules and monoterpenes in helium and nitrogen carrier gases: A potential reagent ion for selected ion flow tube mass spectrometry

Popis výsledku anglicky

Rationale To assess the suitability of NH4+ as a reagent ion for trace gas analysis by selected ion flow tube mass spectrometry, SIFT-MS, its ion chemistry must be understood. Thus, rate coefficients and product ions for its reactions with typical biogenic molecules and monoterpenes need to be experimentally determined in both helium, He, and nitrogen, N-2, carrier gases. Methods NH4+ and H3O+ were generated in a microwave gas discharge through an NH3 and H2O vapour mixture and, after m/z selection, injected into He and N-2 carrier gas. Using the conventional SIFT method, NH4+ reactions were then studied with M, the biogenic molecules acetone, 1-propanol, 2-butenal, trans-2-heptenal, heptanal, 2-heptanone, 2,3-heptanedione and 15 monoterpene isomers to obtain rate coefficients, k, and product ion branching ratios. Polarisabilities and dipole moments of the reactant molecules and the enthalpy changes in proton transfer reactions were calculated using density functional theory. Results The k values for the reactions of the biogenic molecules were invariably faster in N-2 than in He but similar in both bath gases for the monoterpenes. Adducts NH4+M were the dominant product ions in He and N-2 for the biogenic molecules, whereas both MH+ and NH4+M product ions were observed in the monoterpene reactions. The monoterpene ratio correlating (R-2 = 0.7) with the proton affinity, PA, of the monoterpene molecule as calculated. The data indicate that this adduct ion formation is the result of bimolecular rather than termolecular association. Conclusions NH4+ can be a useful reagent ion for SIFT-MS analyses of molecules with PA(M) < PA(NH3) when the dominant single product ion is the adduct NH4+M. For molecules with PA(M) > PA(NH3), such as monoterpenes, both MH+ and NH4+M ions are likely products, which must be determined along with k by experiment.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA21-25486S" target="_blank" >GA21-25486S: Hmotnostní spektrometrie v proudové a driftové trubici s vybranými ionty s negativními ionty a dusíkem jako nosným plynem</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Rapid Communications in Mass Spectrometry

ISSN

0951-4198

e-ISSN

1097-0231

Svazek periodika

36

Číslo periodika v rámci svazku

15

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

e9328

Kód UT WoS článku

000811538900001

EID výsledku v databázi Scopus

2-s2.0-85134179691