Research
on novel bioactive lipids has garnered increasing interest.
Although lipids can be identified by searching mass spectral libraries,
the discovery of novel lipids remains challenging as the query spectra
of such lipids are not included in libraries. In this study, we propose
a strategy to discover novel carboxylic acid-containing acyl lipids
by integrating molecular networking with an extended in silico spectral library. Derivatization was performed to improve the response
of this method. The tandem mass spectrometry spectra enriched by derivatization
facilitated the formation of molecular networking and 244 nodes were
annotated. We constructed consensus spectra for these annotations
based on molecular networking and developed an extended in
silico spectral library based on these consensus spectra.
The spectral library included 6879 in silico molecules
covering 12,179 spectra. Using this integration strategy, 653 acyl
lipids were discovered. Among these, O-acyl lactic
acids and N-lactoyl amino acid-conjugated lipids
were annotated as novel acyl lipids. Compared with conventional methods,
our proposed method allows for the discovery of novel acyl lipids,
and extended in silico libraries significantly increase
the size of the spectral library.
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