Raw LC-HRMS files were converted to .mzML using ProteoWizard MSConvert (version 3.0.20331.3768aa6e9 64-bit) and analyzed with MS-DIAL (version 4.90) , MS-FINDER (version 3.52) and patRoon (version 2.1.0) (see S1.5 for details). MS-DIAL was used to perform non-target analysis via MSP-formatted libraries (MSMS-Public-Pos-VS17 and MSMS-Public-Neg-VS17 for (+) and (-) mode, respectively) using the parameters in Table . Features without a tentative candidate via MS-DIAL were uploaded to MS-FINDER to annotate them via in silico fragmentation (Figure ). patRoon was employed for both suspect and non-target screening (Figure ); all scripts including parameters and settings are available in GitLab .