Synergistic CID and EAD fragmentation by high-resolution mass spectrometry for rapid discovery and de novo structural deduction of a new peptide.

Authors

Junxiao Wang, Chang Wang, Yumei Cao, Yuhua Xian, Sunde Xu, Bin Wang, Wenxia Fang, Fei Xu

Published in

Analytica chimica acta. Volume 1425. Pages 346305. Dec 01, 2026. Epub Sep 21, 2026.

Abstract

The conventional natural product (NP) discovery pipeline is constrained by a sequential, isolation-before-identification paradigm that suffers from low throughput and inherent chemical blindness. High-resolution mass spectrometry (HR-MS) offers a compelling alternative, enabling direct interrogation of crude extracts, while the dual fragmentation modalities, CID for conventional bonds and EAD for diagnostic radical-directed cleavages, collectively enable structure assembly without prior purification. In this study, we report a CID and EAD integrated strategy that successfully guided the de novo structural deduction of a new peptide from Streptomyces parvulus ZS18011. A FUNEL-based MS¹ filter prioritized the ion at m/z 811.4716 as a candidate octapeptide, whose full backbone was subsequently deducted by orthogonal CID and EAD fragmentation. The structural assignment was corrected by NMR spectroscopy and genome sequencing, ultimately identifying the smallest new member of the linaridin family. This work underscores a broader transition in NP discovery, from blind screening to knowledge-guided prioritization, thereby accelerating the identification of new NPs.

PMID:
42951542
Bibliographic data and abstract were imported from PubMed on 29 Oct 2026.

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