Software-aided efficient identification of the components of compound formulae and their metabolites in rats by UHPLC/IM-QTOF-MS and an in-house high-definition MS² library: Sishen formula as a case.

ABSTRACT: Identifying the compound formulae-related xenobiotics in bio-samples is full of challenges. Conventional strategies always exhibit the insufficiencies in overall coverage, analytical efficiency, and degree of automation, and the results highly rely on the personal knowledge and experience. The goal of this work was to establish a software-aided approach, by integrating ultra-high performance liquid chromatography/ion-mobility quadrupole time-of-flight mass spectrometry (UHPLC/IM-QTOF-MS) and in-house high-definition MS² library, to enhance the identification of prototypes and metabolites of the compound formulae in vivo, taking Sishen formula (SSF) as a template. Seven different MS² acquisition methods were compared, which demonstrated the potency of a hybrid s

SUBMITTER: Hong L 

PROVIDER: S-EPMC11755337 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature