Metabolite Identification

Characterize and quantify metabolites with speed, efficiency, and confidence.

A Quantitative UPLC-MS/MS Research Method for the Measurement of Acetaminophen and 5 Metabolites in Plasma

This application note describes a sensitive, validated, UPLC-based bioanalytical research method for the quantification of acetaminophen and five metabolites in plasma.

The research method uses reversed-phase UPLC to obtain suitable chromatographic properties, such as retention of the analytes and the resolution of metabolites, with a run time of 7.5 min. A quantitative method was validated over the range 16 ng/mL–500 ng/mL for acetaminophen, 3.2 ng/mL–100 ng/mL for both acetaminophen glucuronide and sulfate, 0.64 ng/mL–20 ng/mL for acetaminophen cysteinyl and glutathione metabolite and 0.96 ng/mL–20 ng/mL for acetaminophen N-acetyl cysteinyl metabolite. The methodology required only 5 μL of plasma and exhibited excellent sensitivity, robustness and reproducibility.

Implementation of a novel ultra fast metabolic stability analysis method using exact mass TOF-MS

An advanced bioanalytical workflow for metabolic stability has been developed that demonstrates significant advantages over traditional triple quadrupole based methods, including significant increases in throughput, data processing capabilities and overall data quality.

UPLC-QTOF-MS/MS based screening and identification of the metabolites in rat bile after oral administration of imperatorin

Metabolites in bile samples of rats orallyadministrated with imperatorin were detected and identifiedthrough ultra-performance liquid chromatography coupled withelectrospray ionization quadrupole time-of-flight tandem massspectrometry. Thepresent experimental results lead to a better understanding of thebio-transformations and the pharmaceutical applications of imper-atorin.

Ion Mobility-enabled Data-dependent Experiments Distinguishing Co-eluting Isomeric Metabolites Using an IMS-QTof Mass Spectrometer

Co-eluting metabolites attributed to glucuronides of dihydroxylated metabolites were successfully characterised using IMS-enabled DDA, generating two distinct precursor ion MS spectra and product ion MS/MS spectra for the drift time separated metabolites. The m/z and drift time filtered data provide cleaner, unambiguous spectra and increases confidence in structural assignment compared with simple m/z-selective DDA.

Building a Collision Cross Section Library of Pharmaceutical Drugs Using the Vion IMS QTof Platform

The present study suggests that Vion is a robust platform for routine qualitative and quantitative analysis. The high accuracy in CCS and m/z measurement enables its utility for ion mobility and m/z-based compound identification and measurements.

Utilization of Ion Mobility Enabled Collisional Cross Section Measurements for the Comparison of Metabolites across Differing Chromatographic Methods

When metabolites are successfully analyzed across different chromatographic methods, it reduces the need to reanalyze samples and allows comparisons to be made across studies using both HPLC and UPLC methods. Ion mobility can play an instrumental role by discriminating isomeric metabolites based on precise measurement of their ion mobility drift times and collisional cross section areas. Covance illustrates how they detected Nefazodone metabolites across two methods. CCS confirmed which isomers were not detected.

What are Ion Mobility MS and Collision Cross Section Data?

Learn about the fundamentals of ion mobility mass spectrometry (IMS) and the benefits of collisional-cross section (CCS) data.

Resolution and Characterisation of Co-Eluting Isomeric Metabolites by Collisional Cross Section Measurements Using a Novel Geometry Travelling Wave IMS QToF Mass Spectrometer

ASMS 2016 poster by Covance Laboratories demonstrating resolution of co-eluting Nefazodone isomeric metabolites using ion mobility mass spectrometry.

Evaluation of Ion Mobility Enabled Collisional Cross Section Measurements for the Differentiation of Acyl and Phenolic Glucuronide Metabolites

ASMS 2016 poster by Covance Laboratories demonstrating successful discrimination of acyl glucuronide metabolite isomers using routine ion mobility mass spectrometry (IMS) and collisional cross section (CCS) measurements.

The Benefits of Gas-Phase Collision Cross-Section (CCS) Measurements in High-Resolution, Accurate-Mass UPLC/MS Analyses

The rotationally-averaged collision cross-section (CCS) represents the effective area for the interaction between an individual ion and the neutral gas through which it is travelling. CCS is an important distinguishing characteristic of an ion in the gas phase, being related to its chemical structure and three-dimensional conformation. CCS affects the mobility of an ion as it moves through a neutral gas under the influence of an electric field and ions may be separated accordingly using ion mobility spectrometry (IMS). CCS values may be measured experimentally using IMS. CCS values may also be estimated computationally if the 3D structure of the molecule is known.