双压线性离子阱质谱仪结合Mass Frontier软件鉴定马罗匹坦及其代谢物

前言：

The traditional method for performing metabolite identification and structural elucidation through LC-MS is through time consuming manual interpretation of mass spectral data. Mass shifts of signature fragment ions can be diagnostic of structural soft spots. However, when a complex or unusual biotransformation occurs, the assignment of the fragment ion structures can be challenging. Additional fragmentation of the mass-shifted fragments may be necessary to elucidate and confirm the putative structural assignments. The metabolite identification and structural elucidation workflow often requires a strong background in gas-phase fragmentation mechanisms. Furthermore, literature searching may be required to confirm the proposed fragmentation pathways. Discussed is an experiment where multi-stage fragmentation information rom an LC-MSn raw data file is interpreted by chemically intelligent structural elucidation software. The program utilizes the fragment ions generated from the parent structure to identify metabolites and localize the site of biotransformation, thus facilitating the process of structural elucidation.

仪器：

Velos Pro dual-pressure linear ion trap

结论：

The combination of the Velos Pro dual-pressure linear ion trap and Mass Frontier software is a powerful solution for metabolite identification and structural elucidation. The speed and sensitivity of the Velos Pro mass spectrometer enable 8 Hz MSn (n≤4) acquisition, resulting in more structural information acquired in less time. Mass Frontier software utilizes the fragment ions generated from the parent structure to identify metabolites, annotate the fragment ions in the spectral ion trees, and localize the site of biotransformation.Fragment Ion Search (FISh) is a novel tool for the screening of putative metabolites based on the fragmentation pattern of the parent compound rather than a generated list of predicted biotransformations. In addition, FISh Explanation assists in the localization of the site of biotransformation. Mass shifts are clearly displayed and the putative structural assignment can be assessed and confirmed using the predicted fragmentation and spectral annotation functions. The Velos Pro mass spectrometer and Mass Frontier software together accelerate the metabolite identification and structural elucidation process.