Detection and structure characterization of nitrite reaction products in beer by GC-MS/MS

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60193697%3A_____%2F21%3AN0000059" target="_blank" >RIV/60193697:_____/21:N0000059 - isvavai.cz</a>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Detection and structure characterization of nitrite reaction products in beer by GC-MS/MS

Popis výsledku v původním jazyce

The effect of nitrites in foods and beverages still raises discussion due to the possibility of harmful nitroso compounds formation. In beer, the nitrite reaction products (assumed as non-volatile nitroso compounds) were not structurally characterized yet, hance the research about their toxicological relevance for consumers is limited. For this reason, the study focused on detecting and structural characterization of the nitrite reaction products in beer using gas chromatography with tandem mass spectrometry. The products were identified by isotopic labeling by Na15NO2. In addition to the comparison of products EI mass spectra with reference library, MS/MS experiments following isotopically labeled fragments were used for structure elucidation procedure. Also new computational tool, DeepReI (Deep learning-based gas chromatographic retention index predictor), was used for the rapid confirmation/rejection of the proposed molecule structure. Nineteen unknown products which belong to representatives of N-nitroso, C-nitroso, nitro, oxime, and even cyano-compounds, were found. Several structurally characterized products were confirmed by comparing retention indices and mass spectra of standard/synthesized compounds, while other remaining products require additional structural elucidation. The poster was presented at the konference "22. ročník Školy hmotnostní spektrometrie", which took place from 5 until 10 September 2021 in Srní, Czech republic.

Název v anglickém jazyce

Detection and structure characterization of nitrite reaction products in beer by GC-MS/MS

Popis výsledku anglicky

The effect of nitrites in foods and beverages still raises discussion due to the possibility of harmful nitroso compounds formation. In beer, the nitrite reaction products (assumed as non-volatile nitroso compounds) were not structurally characterized yet, hance the research about their toxicological relevance for consumers is limited. For this reason, the study focused on detecting and structural characterization of the nitrite reaction products in beer using gas chromatography with tandem mass spectrometry. The products were identified by isotopic labeling by Na15NO2. In addition to the comparison of products EI mass spectra with reference library, MS/MS experiments following isotopically labeled fragments were used for structure elucidation procedure. Also new computational tool, DeepReI (Deep learning-based gas chromatographic retention index predictor), was used for the rapid confirmation/rejection of the proposed molecule structure. Nineteen unknown products which belong to representatives of N-nitroso, C-nitroso, nitro, oxime, and even cyano-compounds, were found. Several structurally characterized products were confirmed by comparing retention indices and mass spectra of standard/synthesized compounds, while other remaining products require additional structural elucidation. The poster was presented at the konference "22. ročník Školy hmotnostní spektrometrie", which took place from 5 until 10 September 2021 in Srní, Czech republic.

Druh

O - Ostatní výsledky

CEP obor

—

OECD FORD obor

10406 - Analytical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

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