Single-cell metabolite annotation by tandem mass spectrometry imaging and <i>ab initio</i> molecular dynamics-based fragmentation.

ABSTRACT: Reliable single-cell mass spectrometry (MS) imaging and metabolite annotation represent a challenge due to small cellular dimensions, small amount of desorbed materials and densely populated databases of the m/z values of endogenous compounds. To resolve these issues, a highly sensitive analytical approach was devised for metabolite annotation purposes, relying on the correspondence between the m/z values from single-cell MS/MS spectra and the m/z values of the molecular fragments calculated using ab initio molecular dynamics (AIMD). The approach was applied to the annotation of m/z 337.11 Da, which cellular content is increased in chronic lymphocytic leukemia (CLL). To evaluate the approach, five candidate compounds were selec

SUBMITTER: Topalovic M 

PROVIDER: S-EPMC12434585 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature