Revealing specific transformation pattern of sulfonamides during wastewater biological treatment processes by molecular networking nontarget screening

Unraveling the Pollution and Discharge of Aminophenyl Sulfone Compounds, Sulfonamide Antibiotics, and Their Acetylation Products in Municipal Wastewater Treatment Plants

“…Based on the criteria by Schymanski et al, 33 24 compounds were validated (level 1, Table S6) using authentic standards, and 4 and 17 compounds were assigned to levels 2 and 3, respectively. Overall, 45 compounds were observed in the 19 MMWTPs from 4 cities Of the 45 compounds, 17 sulfonamides and 3 acetylation products have been reported in sewage water and river water, including β-blockers (i.e., sotalol 45 ), D2 antagonists (i.e., sulpiride 18 ), antidiabetic compounds (i.e., glipizide 13 ), 2 human antibiotics (i.e., sulfadimethoxine 46 and trimethoprim), 12 veterinary antibiotics (i.e., sulfanilamide, sulfacetamide, sulfadiazine, sulfamethazine, sulfamethoxazole, 47 sulfapyridine, sulfabenzamide, sulfisomidine, sulfamonomethoxine, sulfaclozine, sulfaguanidine, and sulfamerazine), and 3 acetylation products 25 (i.e., NAc-sulfadiazine, NAc-sulfapyridine, and NAc-sulfamethoxazole), which were consistent with our findings (Figure 2a). By combining the established database with R programming in suspect analysis, 25 compounds (Figure 2b,c) have been first recognized in the aquatic environment, such as dronedarone (antiarrhythmic drug 19 ), tirofiban (antiplatelet drug 48 ), and amsacrine (antileukemic drug 49 ).…”

Compound Similarity Network as a Novel Data Mining Strategy for High-Throughput Investigation of Degradation Pathways of Organic Pollutants in Industrial Wastewater Treatment

“…Besides SIL, the strategy of mass defect has been adapted to identify precursors and products, which uses elements’ signature mass defects, such as sulfur, phosphor, chlorine, etc., to screen data out of a defined mass defect range from complex MS data. , The strategy of mass defect can simplify nontargeted data without additional labeling in sample preparation, but its application is limited to compounds containing specific elements . Molecular networks that cluster compounds based on MS/MS spectra similarity have also been developed to analyze complex MS data. − However, compounds with similar structures may not always result in similar MS/MS spectra. One compound may generate distinct MS/MS spectra under different collision energies, , dissociation strategies, and mass tolerance windows .…”

Suspect and Nontarget Screening Reveal the Underestimated Risks of Antibiotic Transformation Products in Wastewater Treatment Plant Effluents

“…32,33 A few studies started to use molecular networking to identify emerging contaminants and TPs. 34,35 For example, Wu et al 36 recently introduced molecular networking in identifying sulfonamide TPs in batch experiments with activated sludge.…”

“…, time trend analysis, multivariate analysis, and differential analysis) was commonly used for nontarget TP screening in lab-scale studies and full-scale wastewater treatment processes. ,− Another nontarget screening method by MS/MS spectra similarity between parent and TPs has shown the feasibility of discovering unknown TPs in the environment. Due to the common substructure of parent antibiotics and TPs, their MS/MS spectra are assumed to be similar, sharing the same fragments or fragmentation pathways. − Thus, “fragmentation-degradation” relationships and diagnostic fragments have been proposed to identify unknown TPs of pharmaceuticals and pesticides. − Furthermore, molecular networking based on the MS/MS similarity among features/compounds, with vastly increased annotation ability and scope, has been widely used to discover novel natural products and metabolites. , A few studies started to use molecular networking to identify emerging contaminants and TPs. , For example, Wu et al recently introduced molecular networking in identifying sulfonamide TPs in batch experiments with activated sludge.…”