Metabolite Identification

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Characterising the Catabolism of Peptides Using Ion Mobility Enabled High Resolution Mass Spectrometry with Mass-Metasite Integration for Data Processing

The pharmaceutical industry is increasingly exploring biotherapeutic molecules as an alternative to conventional small molecule drugs, with the number of biotherapeutic drugs approved each year continuing to outpace that of small molecule compounds. In response, a growing need exists to characterize and optimize the absorption, distribution, metabolism and excretion (ADME) properties of these diverse biotherapeutics, and with DMPK groups looking to apply similar principles from their small molecule experience to the ADME of diverse biotherapeutics. The challenge is that few software packages available to characterise the clearance and metabolic fate of biotherapeutics. Here, we mine ion mobility high resolution mass spectrometric (DIA) data for the analysis of biotherapeutic drug metabolism using the Mass-MetaSite and WebMetabase software platform for processing.

Development of a Workflow for the Metabolite Profiling and Identification of Peptide-Based Large Molecules

Helen Robinson, Ph.D Associate Scientist Covance Laboratories

There is a growing interest within the pharmaceutical industry in the use of large molecules and biotherapeutics as drug compounds. Incubating a variety of known peptides (ca. 25-50 amino acids) with rat kidney homogenate or cryo-preserved rat hepatocytes prior to analysis using a Waters Vion IMS-QTof, Covance shows how UNIFI workflows can be used to interrogate peptide metabolism data.

Using Mass-MetaSite and WebMetabase to Process HDMSE Data Acquired on the Vion IMS QTof Mass Spectrometer

This technology brief describes the integration of third party applications to read and process data acquired on instruments using the UNIFI platform.

Peptide Catabolite Identification Using HDMSE data and Mass-MetaSite Processing

This poster was presented at the 2018 ASMS annual conference from June 3-7 in San Diego, CA.

Evaluation of Intelligent Software Tools for the Metabolite Profiling and Identification of Peptide-Based Large Molecules

This poster was presented at the 2018 ASMS annual conference from June 3-7 in San Diego, CA.

Characterizing the Catabolism of Peptides Using Ion Mobility Enabled High Resolution Mass Spectrometry

This poster was presented at the 2018 ASMS annual conference from June 3-7 in San Diego, CA.

Using Ion Mobility LC-MS and LC-MS/MS to Resolve and Identify Isobaric Glucuronide Metabolites

Common metabolic pathways often give rise to multiple instances of isobaric metabolites such as, (but not limited to), multiple mono-hydroxylations and di-hydroxylations with and without phase II conjugations, such as glucuronidation. LC-MS analysis of metabolic pathways for drugs requires accurate detection and identification of closely eluting species with similar RT’s and spectral profiles. This is further complicated by shifting abundance profiles at different time points, species differences and RT shifts due to biological matrix effects. Modern chromatography (and mass spectrometry) is sufficient in many cases, however isobaric species remain problematic. Ensuring closely eluting species have not shifted by RT requires standard addition or commixing of matrix and true isobaric coelutions may go undetected with conventional LC-MS approaches as they rely solely on discrimination using precursor mass. Furthermore, the MS/MS patterns from related compounds are often extremely similar and coelutions give rise to complex spectra which can hinder identification and structural elucidation. MS/MS of metabolites at low concentrations may also introduce noise from matrix at high concentrations. Review this poster to find out more information.

Use of Ion Mobility for DMPK Applications Throughout the Drug Development Programme of Small Molecules

Dr. Catherine Holdsworth discusses how Covance routinely utilizes ion mobility technology. She demonstrates its benefits for metabolite profiling studies, including resolving co-eluting isomeric peaks, and tracking, correlating, and comparing metabolites between different chromatographic systems.

Routine Ion Mobility and UNIFI Software as Tools for Efficient and Robust Metabolite Characterisation

Dr. Jan Boerma reviews how he and Unilabs Bioanalytical Solutions use ion mobility to reduce noise and reveal low abundance diagnostic ions, remove endogenous components, and obtain clean, high-energy spectra of co-eluting components with different drift times. He also shows how the UNIFI Scientific Information System helps to streamline metbolite ID by uncovering primary and secondary metabolites and identify unexpected metabolites.

Metabolism of Peptide Therapeutics Using UNIFI

Dr. Fabrice Bonche discusses how Sanofi utilizes HRMS and the UNIFI Scientific Information System to investigate metabolism of peptide therapeutics. He examines raw MS spectra and chromatography, considerations for "semi" quantification; and the full PK profile.