Anal. Chem. 2010, 82, 5490–5501
Evaluation of Accurate Mass and Relative Isotopic Abundance Measurements in the LTQ-Orbitrap Mass Spectrometer for Further Metabolomics Database Building Ying Xu,† Jean-Franc¸ois Heilier,†,‡ Geoffrey Madalinski,† Eric Genin,§ Eric Ezan,† Jean-Claude Tabet,⊥ and Christophe Junot*,† Service de Pharmacologie et d’Immunoanalyse, DSV/iBiTec-S, CEA/Saclay, 91191 Gif-sur-Yvette cedex, France, Louvain Centre for Toxicology and Applied Pharmacology, Universite´ Catholique de Louvain, 1200 - Brussels, Belgique, Thermo Fisher Scientific, LC/MS Laboratory, 16 avenue du Que´bec, ZA de Courtaboeuf 1, Baˆtiment M3Mimosas, 91140 Villebon sur Yvette, France, and Laboratoire de Chimie Biologique Organique et Structurale, IPCM, UMR-CNRS 7201, UPMC Paris Universitas, 75252 Paris Cedex 05, France Recently, high-resolution mass spectrometry has been largely employed for compound identification, thanks to accurate mass measurements. As additional information, relative isotope abundance (RIA) is often needed to reduce the number of candidates prior to tandem MSn. Here, we report on the evaluation of the LTQ-Orbitrap, in terms of accurate mass and RIA measurements for building further metabolomics spectral databases. Accurate mass measurements were achieved in the ppm range, using external calibration within 24 h, and remained at
