M+Br] -); Instrument profile: Orbitrap; mass accuracy: 5 ppm for MS 1 and 7 ppm for MS 2 , the DB for molecular formulas and structures: BIO and custom DBs (LOTUS, Dictionary of Natural Products), maximum m/z to compute: 1000. To improve the prediction of the molecular formulas, the ZODIAC score threshold was set to 0.99 . CSI: FingerID 40 was used for structure prediction (the significance was computed with COSMIC ). The prediction of the chemical class was made with CANOPUS using the NPClassifier taxonomy (See Figure ). The custom DBs were generated as described in the documentation directly from the frozen metadata of the LOTUS Initiative and the DNP (v 30.2) private file from our laboratory.