The acquired DDA data was first converted from raw files into MGF files using MSConvert (v3.0.22067) . MZMine (v3.1.0) was used for feature preprocessing and extraction of the MS 2 data from the MGF files, for MS 1 screening of the features with the PhytoHub and Exposome-Explorer 22 databases, and for spectral library matching with a library from MS-DIAL Metabolomics composed of databases such as MassBank, ReSpect, and GNPS . To determine molecular formulas and predict structures, in silico fragmentation was performed in SIR-IUS (v5.5.7) with CSI:FingerID 25 , COSMIC , and ZO-DIAC . Features of interest from MS 1 matching or in silico fragmentation were further matched for annotation with METLIN Gen2 spectral library . All parameters selected for MZMine, METLIN and SIRIUS are listed in Table . The features with MS 2 spectra were additionally screened for a sulfate or glucuronide neutral loss with MassQL 29 on GNPS, as described in Table . The MassQL queries are also listed in Table . MetaboAnalyst (v5.0) was used for statistical analysis . The programming language R (v4.2.0) was used for making plots and Van Krevelen analysis . The NTA Study Reporting Tool (SRT) was used as a guideline for reporting the various components of the developed workflow .