Lanshoeft, Christian, Lozac'h, Frederic and Higton, David (2022) Use of predicted versus measured CCS values from different instrument platforms, and isomer separation on the SELECT SERIES Cyclic IMS. Waters Application Note.

Abstract

Biotransformation activities require the comparison of metabolites across species and studies. In general, chromatographic retention time, accurate mass measurement and mass spectral data are used to align metabolites. Isomeric metabolite comparison may be more challenging particularly when retention times may differ depending on the analytical conditions used. Additionally, the elemental formulae as well as MS/MS spectra can be identical which significantly increases the complexity of the data interpretation and localization of the biotransformation. The use of collision cross section (CCS) values to compare metabolites analyzed using the SELECT SERIES Cyclic IMS and the SYNAPT G2-Si Q-Tof instruments located in different facilities has been shown here and demonstrates the benefit of such analyte-specific physiochemical property to align metabolites across studies.Moreover, computational prediction of CCS values may provide an additional data asset, allowing the comparison of predicted with measured CCS values. This can further provide additional insights to differentiate between isomers. The prediction can also be used to suggest when additional cyclic ion mobility separation (cIMS) would be beneficial in the separation of isomers and increase confidence in any assignment with the use of higher ion mobility resolution. Examples are given here where cIMS has been used to separate oxygenated metabolites of ranitidine and imipramine. This alternative separation mechanism adds to the separating power of UPLC and is of benefit when isomers co-elute.

Item Type:	Article
Date Deposited:	24 Mar 2022 00:45
Last Modified:	24 Mar 2022 00:45
URI:	https://oak.novartis.com/id/eprint/46470