GNPS -Spectral data of 100 emerging chemical risks in the food chain

This dataset contains MS2 spectral data for 102 compounds identified as emerging chemical risks in the food chain by the European Food Safety Authority (EFSA) or classified as persistent, mobile, and toxic (PMT) compounds. The spectral data was collected at Wageningen Food Safety Research, part of Wageningen University and Research (The Netherlands), using an Orbitrap IQX instrument in positive ionization mode with a collision energy of 30. The pure standards were acquired as part of the project "Screening for emerging chemical risks in the food chain (SCREENER), EFSA (europa.eu)" and the dataset refinement, and dissemination were funded by the Fair Data Fund 2023 grant (The FAIR Data Fund – 4TU.ResearchData). We are sharing the spectral data in .mgf and .msp formats, along with compounds’ metadata such as name, synonyms, retention times, molecular formulae, SMILES, InchIKeys and EFSA-sourced predicted toxicity and toxicological endpoints.