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Real-time monitoring of the reaction between aniline and acetonylacetone using extractive electorspray ionization tandem mass spectrometry.

ABSTRACT: In this work an on-line monitoring method was developed to study the mechanism of acetic acid catalyzed reaction between aniline and acetonylacetone using extractive electorspray ionization-tandem mass spectrometry (EESI-MS). The signals of reactants, intermediates and various byproducts were continuously detected as a function of reaction time. The chemical assignment of each signal was done via multi-stage collision induced dissociation (CID) analysis, and the reaction mechanism between aniline and acetonylacetone was deduced based on the generated molecular ions and fragment ions. The results indicate that on-line EESI-MS is an effective technique for the real time analysis of chemical reactions. EESI avoids off-line sample pretreatment and provides "soft" ionization, which allows direct analysis of various analytes at molecular level.

SUBMITTER: Zhang X

PROVIDER: S-EPMC6917761 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature

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Real-time monitoring of the reaction between aniline and acetonylacetone using extractive electorspray ionization tandem mass spectrometry.

Zhang Xinglei X Pei Miaorong M Wu Debo D Yang Shuiping S Le Zhanggao Z

Scientific reports 20191217 1

In this work an on-line monitoring method was developed to study the mechanism of acetic acid catalyzed reaction between aniline and acetonylacetone using extractive electorspray ionization-tandem mass spectrometry (EESI-MS). The signals of reactants, intermediates and various byproducts were continuously detected as a function of reaction time. The chemical assignment of each signal was done via multi-stage collision induced dissociation (CID) analysis, and the reaction mechanism between anilin ...[more]

PMID: 31848445

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Project description:Despite the attractiveness of breath analysis as a non-invasive means to retrieve relevant metabolic information, its introduction into routine clinical practice remains a challenge. Among all the different analytical techniques available to interrogate exhaled breath, secondary electrospray ionization high-resolution mass spectrometry (SESI-HRMS) offers a number of advantages (e.g., real-time, yet wide, metabolome coverage) that makes it ideal for untargeted and targeted studies. However, so far, SESI-HRMS has relied mostly on lab-built prototypes, making it difficult to standardize breath sampling and subsequent analysis, hence preventing further developments such as multi-center clinical studies. To address this issue, we present here a number of new developments. In particular, we have characterized a new SESI interface featuring real-time readout of critical exhalation parameters such as CO2, exhalation flow rate, and exhaled volume. Four healthy subjects provided breath specimens over a period of 1 month to characterize the stability of the SESI-HRMS system. A first assessment of the repeatability of the system using a gas standard revealed a coefficient of variation (CV) of 2.9%. Three classes of aldehydes, namely 4-hydroxy-2-alkenals, 2-alkenals and 4-hydroxy-2,6-alkedienals-hypothesized to be markers of oxidative stress-were chosen as representative metabolites of interest to evaluate the repeatability and reproducibility of this breath analysis analytical platform. Median and interquartile ranges (IQRs) of CVs for CO2, exhalation flow rate, and exhaled volume were 3.2% (1.5%), 3.1% (1.9%), and 5.0% (4.6%), respectively. Despite the high repeatability observed for these parameters, we observed a systematic decay in the signal during repeated measurements for the shorter fatty aldehydes, which eventually reached a steady state after three/four repeated exhalations. In contrast, longer fatty aldehydes showed a steady behavior, independent of the number of repeated exhalation maneuvers. We hypothesize that this highly molecule-specific and individual-independent behavior may be explained by the fact that shorter aldehydes (with higher estimated blood-to-air partition coefficients; approaching 100) mainly get exchanged in the airways of the respiratory system, whereas the longer aldehydes (with smaller estimated blood-to-air partition coefficients; approaching 10) are thought to exchange mostly in the alveoli. Exclusion of the first three exhalations from the analysis led to a median CV (IQR) of 6.7 % (5.5 %) for the said classes of aldehydes. We found that such intra-subject variability is in general much lower than inter-subject variability (median relative differences between subjects 48.2%), suggesting that the system is suitable to capture such differences. No batch effect due to sampling date was observed, overall suggesting that the intra-subject variability measured for these series of aldehydes was biological rather than technical. High correlations found among the series of aldehydes support this notion. Finally, recommendations for breath sampling and analysis for SESI-HRMS users are provided with the aim of harmonizing procedures and improving future inter-laboratory comparisons. Graphical abstract.

Dataset Information

Real-time monitoring of the reaction between aniline and acetonylacetone using extractive electorspray ionization tandem mass spectrometry.

Publications

Real-time monitoring of the reaction between aniline and acetonylacetone using extractive electorspray ionization tandem mass spectrometry.

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