Rapid screening and characterization of metabolites from a marine‐derived actinomycete by high‐performance liquid chromatography coupled with electrospray ionization quadrupole time‐of‐flight mass spectrometry

A rapid and reliable method has been optimized and established for the analysis of the metabolites from a marine actinomycete by high-performance liquid chromatography coupled with electrospray ionization quadrupole time-of-flight mass spectrometry (HPLC/QTOF MS/MS). From MS/MS spectra, the product ions of [M + H](+) were recorded to provide abundant structural information of the mother nucleus and peptide moieties. Using the QTOF MS/MS and in-source collision-induced dissociation (in-source CID) techniques, three main metabolites including actinomycin D, actinomycin V and actinomycin I were determined and characterized by elemental compositions of precursor and product ions (<7 ppm). Additionally, this method provided information about the compositions of the peptide residues and the sequences of the amino acid from a series of fragment ions. It proved useful for the identification of the metabolites in marine samples which have similar structures especially when there were no reference compounds available.