Ion chemistry of phthalates in selected ion flow tube mass spectrometry: isomeric effects and secondary reactions with water vapour

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F20%3A00538067" target="_blank" >RIV/61388955:_____/20:00538067 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11320/20:10415415

Výsledek na webu

<a href="http://hdl.handle.net/11104/0315890" target="_blank" >http://hdl.handle.net/11104/0315890</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d0cp00538j" target="_blank" >10.1039/d0cp00538j</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Ion chemistry of phthalates in selected ion flow tube mass spectrometry: isomeric effects and secondary reactions with water vapour

Popis výsledku v původním jazyce

Phthalates are widely industrially used and their toxicity is of serious environmental and public health concern. Chemical ionization (CI) analytical techniques offer the potential to detect and monitor traces of phthalate vapours in air or sample headspace in real time. Promising techniques include selected ion flow tube mass spectrometry (SIFT-MS), proton transfer reaction mass spectrometry (PTR-MS) and ion mobility spectrometry (IMS). To facilitate such analyses, reactions of H3O+, O(2)(+)and NO(+)reagent ions with phthalate molecules need to be understood. Thus, the ion chemistry of dimethyl phthalate isomers (dimethyl phthalate, DMPortho, dimethyl isophthalate, DMIPmeta, dimethyl terephthalate, DMTPpara), diethyl phthalate (DEP), dipropyl phthalate (DPP) and dibutyl phthalate (DBP) was studied by SIFT-MS. Reactions of H3O+, O(2)(+)and NO(+)with these phthalate molecules M were found to produce the characteristic primary ion products MH+, M(+)and MNO+, respectively. In addition, a dissociation process forming the (M-OR)(+)fragment was observed. For phthalates with longer alkyl chains, mainly DPP and DBP, a secondary dissociation channel triggered by the McLafferty rearrangement was also observed. However, this is dominant only for the more energetic O(2)(+)reactions with phthalates, additionally resulting in a recognisable formation of the protonated phthalate anhydride. For the NO(+)reagent ions, the McLafferty rearrangement makes only a minor contribution and for H3O+, it was not observed. Experiments on the effect of water vapour on this ion chemistry have shown that protonated DMIP and DMTP efficiently associate with H2O forming the DMIP center dot H+H2O, DMIP center dot H+(H2O)(2)and DMTP center dot H+H2O cluster ions, whilst the protonatedorthoDMP isomer as well as otherorthophthalates DEP, DPP and DBP does not associate with H2O. The results indicate that the degree of hydration can be used to identify specific phthalate isomers in CI.

Název v anglickém jazyce

Ion chemistry of phthalates in selected ion flow tube mass spectrometry: isomeric effects and secondary reactions with water vapour

Popis výsledku anglicky

Phthalates are widely industrially used and their toxicity is of serious environmental and public health concern. Chemical ionization (CI) analytical techniques offer the potential to detect and monitor traces of phthalate vapours in air or sample headspace in real time. Promising techniques include selected ion flow tube mass spectrometry (SIFT-MS), proton transfer reaction mass spectrometry (PTR-MS) and ion mobility spectrometry (IMS). To facilitate such analyses, reactions of H3O+, O(2)(+)and NO(+)reagent ions with phthalate molecules need to be understood. Thus, the ion chemistry of dimethyl phthalate isomers (dimethyl phthalate, DMPortho, dimethyl isophthalate, DMIPmeta, dimethyl terephthalate, DMTPpara), diethyl phthalate (DEP), dipropyl phthalate (DPP) and dibutyl phthalate (DBP) was studied by SIFT-MS. Reactions of H3O+, O(2)(+)and NO(+)with these phthalate molecules M were found to produce the characteristic primary ion products MH+, M(+)and MNO+, respectively. In addition, a dissociation process forming the (M-OR)(+)fragment was observed. For phthalates with longer alkyl chains, mainly DPP and DBP, a secondary dissociation channel triggered by the McLafferty rearrangement was also observed. However, this is dominant only for the more energetic O(2)(+)reactions with phthalates, additionally resulting in a recognisable formation of the protonated phthalate anhydride. For the NO(+)reagent ions, the McLafferty rearrangement makes only a minor contribution and for H3O+, it was not observed. Experiments on the effect of water vapour on this ion chemistry have shown that protonated DMIP and DMTP efficiently associate with H2O forming the DMIP center dot H+H2O, DMIP center dot H+(H2O)(2)and DMTP center dot H+H2O cluster ions, whilst the protonatedorthoDMP isomer as well as otherorthophthalates DEP, DPP and DBP does not associate with H2O. The results indicate that the degree of hydration can be used to identify specific phthalate isomers in CI.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

22

Číslo periodika v rámci svazku

28

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

16345-16352

Kód UT WoS článku

000552193500051

EID výsledku v databázi Scopus

2-s2.0-85088681016