Characteristic Fragment-Based Nontarget Identification of Thiol-Reactive Compounds in Disinfected Wastewater Using High-Resolution Mass Spectrometry: Focus on α,β-Unsaturated Carbonyls.

Authors

Zhong Zhang, Bijie Zhang, Jinxing Ma, Xianhui Li, Yang Zhou, Xi He, Xiwei Chen, Chenglin Liu, Aleksandra Szczuka, Lei Wang, Guomao Zheng, Zhifeng Yang

Published in

Environmental science & technology. Jun 27, 2025. Epub Jun 27, 2025.

Abstract

Thiol-reactive compounds, byproducts of wastewater chlorination, are under scrutiny for their high potential toxicity in water reuse applications. To date, a limited number of compounds have been identified in disinfected wastewater. In this study, we proposed a framework for comprehensively screening and identifying thiol-reactive compounds using a thiol probe combined with a nontarget high-resolution mass spectrometry (HRMS) analysis workflow, in which we monitored a fragment ion (C₅H₈NO₃S^-). To specifically target α,β-unsaturated carbonyls, this approach was developed and validated for 15 model α,β-unsaturated carbonyl compounds. Then, the technique was applied to analyze chlorinated municipal wastewater effluent, and 58 tentative thiol-reactive compounds were detected. We predicted the formulas of the 30 highest abundance α,β-unsaturated carbonyls. Among these, we used commercially available standards to validate our approach and quantify seven α,β-unsaturated carbonyls, namely, acrylic acid, 2,6-ditert-butyl-1,4-benzoquinone, N-acetyl-p-benzoquinone imine, trans-2-hexenal, 3-methyl-2-cyclopenten-1-one, dibutyl maleate and parthenolide, with concentrations ranging from <0.017-4.28 μg/L. These seven α,β-unsaturated carbonyls were identified as contributors to the toxicity of chlorinated wastewater, making up 4% of its overall cytotoxicity. This study demonstrated the characteristic fragment-based nontarget analysis as an effective approach to screen and identify thiol-reactive α,β-unsaturated carbonyls in treated wastewater.

PMID:
40577692
Bibliographic data and abstract were imported from PubMed on 28 Jun 2025.

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