The raw and .mzXML UHPLC-HMRMS 2 data 48 of all the samples (extracts and QC) are accessible via MassIVE with the accession number MSV000087970. This repository is organized into four main folders: RAW, mzML, Metadata, and Other. The 'RAW' and 'mzML' folders include subfolders labeled 01, 02, and 03, each representing analytical replicates. Within these, there are two subfolders, one for each ionization mode, (e.g. 01_POS and 01_NEG). The 'Metadata' folder contains information related to each sample, including its type and taxonomy, as well as the ReDU metadata, necessary for reusing public data in the GNPS environment. The 'Other' folder houses various annotation results from SIRIUS, CANOPUS, and ISDB in both PI and NI modes. Additionally, this folder contains the .cys Cytoscape file, and the MZmine batch parameters files for both ionization modes.