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Detecting Hexafluoroisopropanol Using Soft Chemical Ionization Mass Spectrometry and Analytical Applications to Exhaled Breath

[Image: see text] Here we explore the potential use of proton transfer reaction/selective reagent ion-time-of-flight-mass spectrometry (PTR/SRI-ToF-MS) to monitor hexafluoroisopropanol (HFIP) in breath. Investigations of the reagent ions H(3)O(+), NO(+), and O(2)(+•) are reported using dry (relative...

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Autores principales: Weiss, Florentin, Chawaguta, Anesu, Tolpeit, Matthias, Volk, Valeria, Schiller, Arne, Ruzsanyi, Veronika, Hillinger, Petra, Lederer, Wolfgang, Märk, Tilmann D., Mayhew, Chris A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10161230/
https://www.ncbi.nlm.nih.gov/pubmed/36995741
http://dx.doi.org/10.1021/jasms.3c00042
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author Weiss, Florentin
Chawaguta, Anesu
Tolpeit, Matthias
Volk, Valeria
Schiller, Arne
Ruzsanyi, Veronika
Hillinger, Petra
Lederer, Wolfgang
Märk, Tilmann D.
Mayhew, Chris A.
author_facet Weiss, Florentin
Chawaguta, Anesu
Tolpeit, Matthias
Volk, Valeria
Schiller, Arne
Ruzsanyi, Veronika
Hillinger, Petra
Lederer, Wolfgang
Märk, Tilmann D.
Mayhew, Chris A.
author_sort Weiss, Florentin
collection PubMed
description [Image: see text] Here we explore the potential use of proton transfer reaction/selective reagent ion-time-of-flight-mass spectrometry (PTR/SRI-ToF-MS) to monitor hexafluoroisopropanol (HFIP) in breath. Investigations of the reagent ions H(3)O(+), NO(+), and O(2)(+•) are reported using dry (relative humidity (rH) ≈ 0%) and humid (rH ≈ 100%)) nitrogen gas containing traces of HFIP, i.e., divorced from the complex chemical environment of exhaled breath. HFIP shows no observable reaction with H(3)O(+) and NO(+), but it does react efficiently with O(2)(+•) via dissociative charge transfer resulting in CHF(2)(+), CF(3)(+), C(2)HF(2)O(+), and C(2)H(2)F(3)O(+). A minor competing hydride abstraction channel results in C(3)HF(6)O(+) + HO(2)(•) and, following an elimination of HF, C(3)F(5)O(+). There are two issues associated with the use of the three dominant product ions of HFIP, CHF(2)(+), CF(3)(+), and C(2)H(2)F(3)O(+), to monitor it in breath. One is that CHF(2)(+) and CF(3)(+) also result from the reaction of O(2)(+•) with the more abundant sevoflurane. The second is the facile reaction of these product ions with water, which reduces analytical sensitivity to detect HFIP in humid breath. To overcome the first issue, C(2)H(2)F(3)O(+) is the ion marker for HFIP. The second issue is surmounted by using a Nafion tube to reduce the breath sample’s humidity prior to its introduction into drift tube. The success of this approach is illustrated by comparing the product ion signals either in dry or humid nitrogen gas flows and with or without the use of the Nafion tube, and practically from the analysis of a postoperative exhaled breath sample from a patient volunteer.
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spelling pubmed-101612302023-05-06 Detecting Hexafluoroisopropanol Using Soft Chemical Ionization Mass Spectrometry and Analytical Applications to Exhaled Breath Weiss, Florentin Chawaguta, Anesu Tolpeit, Matthias Volk, Valeria Schiller, Arne Ruzsanyi, Veronika Hillinger, Petra Lederer, Wolfgang Märk, Tilmann D. Mayhew, Chris A. J Am Soc Mass Spectrom [Image: see text] Here we explore the potential use of proton transfer reaction/selective reagent ion-time-of-flight-mass spectrometry (PTR/SRI-ToF-MS) to monitor hexafluoroisopropanol (HFIP) in breath. Investigations of the reagent ions H(3)O(+), NO(+), and O(2)(+•) are reported using dry (relative humidity (rH) ≈ 0%) and humid (rH ≈ 100%)) nitrogen gas containing traces of HFIP, i.e., divorced from the complex chemical environment of exhaled breath. HFIP shows no observable reaction with H(3)O(+) and NO(+), but it does react efficiently with O(2)(+•) via dissociative charge transfer resulting in CHF(2)(+), CF(3)(+), C(2)HF(2)O(+), and C(2)H(2)F(3)O(+). A minor competing hydride abstraction channel results in C(3)HF(6)O(+) + HO(2)(•) and, following an elimination of HF, C(3)F(5)O(+). There are two issues associated with the use of the three dominant product ions of HFIP, CHF(2)(+), CF(3)(+), and C(2)H(2)F(3)O(+), to monitor it in breath. One is that CHF(2)(+) and CF(3)(+) also result from the reaction of O(2)(+•) with the more abundant sevoflurane. The second is the facile reaction of these product ions with water, which reduces analytical sensitivity to detect HFIP in humid breath. To overcome the first issue, C(2)H(2)F(3)O(+) is the ion marker for HFIP. The second issue is surmounted by using a Nafion tube to reduce the breath sample’s humidity prior to its introduction into drift tube. The success of this approach is illustrated by comparing the product ion signals either in dry or humid nitrogen gas flows and with or without the use of the Nafion tube, and practically from the analysis of a postoperative exhaled breath sample from a patient volunteer. American Chemical Society 2023-03-30 /pmc/articles/PMC10161230/ /pubmed/36995741 http://dx.doi.org/10.1021/jasms.3c00042 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Weiss, Florentin
Chawaguta, Anesu
Tolpeit, Matthias
Volk, Valeria
Schiller, Arne
Ruzsanyi, Veronika
Hillinger, Petra
Lederer, Wolfgang
Märk, Tilmann D.
Mayhew, Chris A.
Detecting Hexafluoroisopropanol Using Soft Chemical Ionization Mass Spectrometry and Analytical Applications to Exhaled Breath
title Detecting Hexafluoroisopropanol Using Soft Chemical Ionization Mass Spectrometry and Analytical Applications to Exhaled Breath
title_full Detecting Hexafluoroisopropanol Using Soft Chemical Ionization Mass Spectrometry and Analytical Applications to Exhaled Breath
title_fullStr Detecting Hexafluoroisopropanol Using Soft Chemical Ionization Mass Spectrometry and Analytical Applications to Exhaled Breath
title_full_unstemmed Detecting Hexafluoroisopropanol Using Soft Chemical Ionization Mass Spectrometry and Analytical Applications to Exhaled Breath
title_short Detecting Hexafluoroisopropanol Using Soft Chemical Ionization Mass Spectrometry and Analytical Applications to Exhaled Breath
title_sort detecting hexafluoroisopropanol using soft chemical ionization mass spectrometry and analytical applications to exhaled breath
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10161230/
https://www.ncbi.nlm.nih.gov/pubmed/36995741
http://dx.doi.org/10.1021/jasms.3c00042
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