LC-HRMS data sets of photoreactive microplastics-derived dissolved organic carbon

This repository contains data files available as the supporting information to the following manuscript: Albergamo, V.; Wohlleben, W.; Plata, D. L. Tracking Dynamic Chemical Reactivity Networks with High-Resolution Mass Spectrometry: A Case of Microplastic-Derived Dissolved Organic Carbon. Environ. Sci. Technol. 2024. https://doi.org/10.1021/acs.est.3c08134. Content details: Machine-readable metadata of the plausible parent—child pairs and all network nodes are provided as tab-delimited text files. Table S-9.1 and Table S-9.2 include details of all parent—child pairs characterized in TPU_Ester and TPU_Ether, respectively. Data from these tables can be fed to a network analysis algorithm of choice to reproduce the results of the present study. Here, each row represents a unique photoreaction. The following metadata are provided in the table columns (names are self-explanatory): reaction type (either scission o cross-linking), parent m/z (monoisotopic mass of the [M+H]+ ion) and RT values, parent neutral formula, parent formula error (ppm); child m/z (monoisotopic mass of the [M+H]+ ion) and RT values, child neutral formula, child formula error (ppm); pair m/z difference, pair formula difference, reaction error (i.e., the deviation in ppm between the theoretical and measured change in m/z between the parent-child formula), pair MS2 similarity and number of common MS2 fragments. Table S-9.3 and Table S-9.4 include details of all nodes (i.e., all features considered for molecular network analysis) of TPU_Ester and TPU_Ether, respectively. Each row corresponds to a unique network node. The following metadata are provided in the columns (names are self-explanatory): m/z (monoisotopic mass of the [M+H]+ ion) and RT values, assigned neutral formula, formula mass error (ppm), trend under photo-oxidative conditions, and degree of network centrality (expressed as number of edges). Metadata such as m/z values and formulas can be subset and readily used for suspect screening efforts.