METLIN-CCS: an ion mobility spectrometry collision cross-section database

Ion mobility spectrometry (IMS) and the corresponding calculated collision cross-section (CCS) values have emerged as an important resource for small-molecule characterization in biochemical research. We have developed a METLIN-CCS database that includes CCS values derived from IMS data for over 27,000 molecular standards representing 79 chemical classes. METLIN-CCS provides CCS values measured in triplicate in both positive and negative ionization modes, yielding multiple ion types (for example, [M+H]+, [M+Na]+ and [M–H]–). With over 185,000 CCS values, the METLIN-CCS database is a unique resource for small-molecule characterization and IMS-based machine learning. Here we provide all the compounds and their CSS values in a Skyline template document that will facilitate analysis in a Skyline-centric workflow.