TGE FT-ICR


Partenaires

CNRS
Logo Ecole Polytechnique
Logo UPS Logo UDL
Logo Sorbonne Universite Logo Universite de Lille 1
Logo Rouen Logo INSA Rouen Normandie



Accueil du site > Production scientifique > Infrared isomer-specific fragmentation for the identification of aminobutyric acid isomers separated by differential mobility spectrometry

Infrared isomer-specific fragmentation for the identification of aminobutyric acid isomers separated by differential mobility spectrometry

Date de publication: 30 mai 2019

Y. L. Wang ; E. Alhajji ; B. Rieul ; F. Berthias ; P. Maitre
Int. J. Mass Spectrom. 443 16-21 (2019). DOI

Travail réalisé sur le site de l’Université Paris Sud.

Abstract

Metabolomics strongly relies on liquid chromatography hyphenated to tandem mass spectrometry (L-CMS/MS) for the separation and identification of metabolites. Retention times and fragmentation mass spectra are used as identification parameters. A complementary approach is proposed here based on alternative approaches for both the separation and identification, and is illustrated in the case of isomeric forms of aminobutyric acids (C4H9NO2). Differential mobility spectrometry (DMS), a very efficient method for the separation of isomers of small molecules, is coupled with high resolution tandem mass spectrometry Fourier transform ion cyclotron resonance (FT-ICR). Identification of the DMS peaks associated with the various isomers is based on isomer-specific infrared multiple photon dissociation (IRMPD) in the mid-infrared range. Two operation modes of the DMS-MS/MS(IRMPD) are used. Structural identification of the various isomers is first achieved based on the comparison of IRMPD spectra of DMS- and mass-selected ions with IR absorption spectra of candidate structures derived from quantum chemical calculations. For this purpose, the DMS device is used in selective mode. Alternatively, when the DMS is using in scanning mode, identification can also be achieved based on specific depletion of DMS peaks at selected IR wavelength. These two operation modes for identification of isomers are illustrated in conjunction with the use of modifier-assisted DMS separation.