ExpoLib1.0

This repository provides the community with the first version of the ExpoLib MS/MS database. Containing >170 relevant xenobiotics from different classes of food and environmental toxicants, covering anthropogenic chemicals such as bisphenols, phthalates, PFAS chemicals, drugs and pesticides as well as natural toxins produced by bacteria, fungi (mycotoxins), and plants (phytotoxins), among additional toxicologically relevant chemical classes, we aim at providing both the exposomics and metabolomics community with an additional resource for compound annotation. Metabolic products  for which neither commercially available reference standards nor MS/MS spectra are available in any public or commercial database have also been included. Fragmentation spectra were obtained by LC-MS and collision induced dissociation in data dependent acquisition mode under 13 different single collision energies with four additional collision energy spread experiments. Open-format libraries (.json and .msp) as well as SCIEX-ready (.sdf for Library View) format are provided. Furthermore, a simple R-based script used to generate a summary of the generated library is also made available and aims at providing an overview on compounds, number of spectra, adducts and retention time for any .msp library file. This new resource is aimed at providing a ready-to-use tool for the annotation of key exogenous compounds which are frequently overlooked in metabolomics that may exert potent biological effects. The library generation was performed in mzmine and all the raw data and files needed for the library development (database file, presets and batch files) are also available. It is our intention to further increment this resource as new standards are currently being acquired and or provided by scientific partners.