A spectroscopic test suggests that fragment ion structure annotations in MS/MS libraries are frequently incorrect.

ABSTRACT: Modern untargeted mass spectrometry (MS) analyses quickly detect and resolve thousands of molecular compounds. Although features are readily annotated with a molecular formula in high-resolution small-molecule MS applications, the large majority of them remains unidentified in terms of their full molecular structure. Collision-induced dissociation tandem mass spectrometry (CID-MS²) provides a diagnostic molecular fingerprint to resolve the molecular structure through a library search. However, for de novo identifications, one must often rely on in silico generated MS² spectra as reference. The ability of different in silico algorithms to correctly predict MS² spectra and thus to retrieve correct molecular structures is a topic of lively debate, for instance

SUBMITTER: van Tetering L 

PROVIDER: S-EPMC10867025 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature