Features were then filtered using the row filter algorithm as minimum features in an isotope pattern set to 2. Finally, the metaCorrelate algorithm was applied to the dataset with the following parameters, RT tolerance 0.1 min, feature height correlation and intensity correlation threshold were set to 0. Min sample in all 1, Min % intensity overlap 40%, Exclude estimated features (gap-filled) turn on. Concerning correlation grouping parameter, min datapoints 5, min data points on edge 2, measure Pearson, min feature shape correlation 85%. Concerning the feature height correlation parameters, min datapoints 3, measure Pearson, min correlation 60%. For the next step, the Ion Identity Networking algorithm was used as follow: m/z tolerance 0.001 , check all features, min-height 0, MS mode positive, maximum charge 2, maximum molecules/cluster 2, adducts: Ion identity network refinement was applied using the following parameters: minimum size 3, delete smaller networks: link threshold 5. All ion identities were checked with m/z tolerance (MS 2 ) 0.002 (15 ppm), with checking for multimers and neutral losses (MS 1 →MS 2 ). Eventually, the .mgf preclustered spectral data file and its corresponding .csv metadata files (for RT, areas, and formulas integration and edges MS 1 annotation) were exported using the dedicated "Export for GNPS" built-in options. Processed spectral data were exported to SIRIUS with m/z tolerance of 0.002 (10 ppm) without merging MS/MS. SIRIUS annotation SIRIUS 4 is considered a state-of-the-art metabolite annotation solution, which combines molecular formula calculation and the prediction of a molecular fingerprint of a query compound from its fragmentation tree and spectrum. Although the SIRIUS algorithm is integrated into GNPS, it was executed locally with Sirius 4.8.2 GUI, as it allows to use an in-house database for the CSI FingerID contrarily to GNPS. The parameters used to proceed to the spectral data analysis were the following for SIRIUS molecular formula calculation: possible ionisation [M+H] + , [M+K] + , [M+Na] + , instrument: Q-TOF, ppm tolerance 10 ppm, Top molecular formula candidates: 5, filter: formulas from all available DBs, Elements allowed in Molecular Formula: H, C, O, N (max: 3). Zodiac algorithm was used for re-ranking predicted formula as follow: [candidates 300m/z 10, candidates 800 m/z 50, use 2-step approach, Edge Threshold 0.95, min local connections 10, iterations 20 000, burn-in 2000, separates runs 10]. For the CSI: FingerID step, the parameters were the following: possible adducts: [M+H] + , [M+K] + , [M+Na] + , [M-H2O+H] + , filter: compounds present in the in-house PINACEAE DB, the maximal number of returned candidate structures: unlimited. Eventually, the CANOPUS algorithm was applied to predict the chemical class of compounds based on NPClassifier chemical ontology.