WUR Mass Spectral Library

On this webpage it is possible to download a high-resolution tandem mass spectral library entirely built at Wageningen University and Research (WUR) through the analysis of high-quality standards. The WUR Mass Spectral Library provides high-quality, manually curated data for a large collection of compounds of interest for multiple scientific fields of study. The WUR Mass Spectral Library is a collaboration between multiple Wageningen Research institutes and Wageningen University chair groups including, Laboratory of Food Chemistry, Environmental Technology and Wageningen Food Safety Research. This library is a collection of > 1,300 chemicals among which veterinary drugs, contaminants, pesticides, natural toxins, pharmaceuticals, food-derived small molecules and plant compounds (including metabolites). It was built using an ultra -high-pressure liquid chromatography (UHPLC) system coupled to an Orbitrap IQ-X Tribrid, with positive and negative ESI as the ionization interface depending on the chemical. MSn spectra of all compounds were recorded using HCD fragmentation (5-7 collision energy levels). MSn spectra of food-derived small molecules and plant compounds were also recorded using UVPD fragmentation (3 activation times). The library (> 9,000 mass spectra) can be used for: Expanding compound annotationsEnables exact matches of compounds through high-quality spectral matching (level 2 identification), which can be combined with retention time (RT) information (level 1 identification), ensuring accurate compound identification. Targeted and Suspect ScreeningEasily implemented in your targeted and suspect screening workflows, improving detection capabilities for specific compounds. Non-Target ScreeningAssists in identifying unknown or analogous compounds in non-target screening, by integrating it with machine learning tools to detect novel compounds. Please see WUR Website link for additional information and to request download access. Additional information Besides the complete WUR Mass Spectral Library, the spectra are also separately available based on their main relevant field of study. All libraries are available in both .db and .msp file format. Details on the methodology can be found in the articles mentioned in the citation instructions section, which will be expanded in the future. Please find the description of each library available through this page below: WUR mass spectral library pos/neg - Complete collection of spectra of over 1300 chemicals recorded in positive mode and over 475 chemicals recorded in negative mode at multiple collision energies (HCD) and/or multiple activiation times (UVPD) using RP-UHPLC-MS. The WUR mass spectral library contains all spectra mentioned below, with exception of hte polar substances library spectra. WFSR food safety mass spectral library pos/neg - Collection of spectra recorded at multiple collision energies (HCD) using RP-UHPLC-MS that are especially relevant for the field of food safety. WFSR polar substances mass spectral library pos/neg - Collection of spectra recorded at multiple collision energies (HCD) using flow injection for polar chemicals that are especially relevant for the field of food safety. FCH food small molecules mass spectral library pos/neg - Collection of spectra recorded at multiple collision energies (HCD) and multiple activation times (UVPD) using RP-UHPLC-MS for food-related small molecules that are especially relevant for the field of food chemistry. Note that for this library no noise levels were applied to the spectra since low intensity UVPD-fragments might be relevant. All chemicals in this library are either commercially available standards or purified and/or synthesized chemicals verified by NMR analysis. ETE organic environmental pollutants mass spectral library pos/neg - Collection of spectra recorded at multiple collision energies (HCD) using RP-UHPLC-MS for organic environmental pollutants that are especially relevant for the field of environmental analysis. Citation instructions If you use data from the WUR Mass Spectral Library in a publication, presentation, report, thesis, or other research output, please cite the following resources: Padilla-Gonzalez, F., Rizzo, S., Dirks, C., Bergkamp, W., Rasker, S., & Aloisi, I. (2025). Creation of an Open-Access High-Resolution Tandem Mass Spectral Library of 1000 Food Toxicants. Analytical Chemistry, 97(43), 23822-3830. https://doi.org/10.1021/acs.analchem.5c03020 This zenodo page, see page itself for up-to-date citation instruction. Terms of Use and Disclaimer The WUR Mass Spectral Library is continuously updated and improved. While every effort has been made to ensure the accuracy, completeness, and quality of the data, Wageningen University & Research and the library contributors make no warranties, express or implied, regarding the correctness, reliability, completeness, or suitability of the data for any particular purpose. Users are responsible for independently evaluating and verifying the suitability of the data for their intended applications. Wageningen University & Research and the library contributors shall not be held liable for any errors, omissions, interpretations, decisions, losses, or damages arising from the use of the library or any information contained therein. Redistribution To ensure that users access the most recent version of the library and that usage can be appropriately tracked, we kindly request that you do not redistribute the access link or library files directly. Instead, please refer interested users to the WUR Mass Spectral Library webpage so they can submit their own access request. By accessing and using the WUR Mass Spectral Library, you acknowledge and accept these terms. If you have any questions regarding the library, its contents, or its use, please feel free to contact us at [e-mail]. Kind regards, WUR Mass Spectral Library teamWageningen University & Research