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DnsID in MyCompoundID for Rapid Identification of Dansylated Amine- and Phenol-Containing Metabolites in LC–MS-Based Metabolomics

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Departments of Chemistry and Computing Science, University of Alberta, Edmonton, Alberta T6G2G2, Canada
Cite this: Anal. Chem. 2015, 87, 19, 9838–9845
Publication Date (Web):September 1, 2015
Copyright © 2015 American Chemical Society

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    High-performance chemical isotope labeling (CIL) liquid chromatography–mass spectrometry (LC–MS) is an enabling technology based on rational design of labeling reagents to target a class of metabolites sharing the same functional group (e.g., all the amine-containing metabolites or the amine submetabolome) to provide concomitant improvements in metabolite separation, detection, and quantification. However, identification of labeled metabolites remains to be an analytical challenge. In this work, we describe a library of labeled standards and a search method for metabolite identification in CIL LC–MS. The current library consists of 273 unique metabolites, mainly amines and phenols that are individually labeled by dansylation (Dns). Some of them produced more than one Dns-derivative (isomers or multiple labeled products), resulting in a total of 315 dansyl compounds in the library. These metabolites cover 42 metabolic pathways, allowing the possibility of probing their changes in metabolomics studies. Each labeled metabolite contains three searchable parameters: molecular ion mass, MS/MS spectrum, and retention time (RT). To overcome RT variations caused by experimental conditions used, we have developed a calibration method to normalize RTs of labeled metabolites using a mixture of RT calibrants. A search program, DnsID, has been developed in for automated identification of dansyl labeled metabolites in a sample based on matching one or more of the three parameters with those of the library standards. Using human urine as an example, we illustrate the workflow and analytical performance of this method for metabolite identification. This freely accessible resource is expandable by adding more amine and phenol standards in the future. In addition, the same strategy should be applicable for developing other labeled standards libraries to cover different classes of metabolites for comprehensive metabolomics using CIL LC–MS.

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.analchem.5b02282.

    • LC–MS settings, Tutorial, User Search Example, and Supplemental Figures S1–S6 (PDF)

    • Supplemental tables of Dns-Standards Library, RT shifts before and after calibration, RTs in standards and urine, List of Pathways, and Urine Search Results (ZIP)

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