Development And Evaluation Of An Accurate Mass LC/MS/MS Spectral Library For Metabolomics

摘要

An accurate mass LC/MS/MS library for over 2700 common endogenous metabolites is developed. Spectra were collected in ESI positive and ESI negative, and at 10, 20, and 40 eV collision energy. We demonstrated that multiple collision energies are necessary because of the differences in fragmentation behavior of different classes of compounds. We have developed library curation tools for MS/MS spectra for improving library quality and matching. Library matching reproducibility and utility have been evaluated by testing complex matrices such as urine, yeast, and erythrocyte. The results demonstrate the MS/MS library is a reliable and valuable tool for confirming metabolite identity in metabolomics analysis.