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Tracey Schock, Madison Edwards, Cesar Marasco Jr, Tiago Sobreira, Christina Ferreira, Graham Cooks


The availability of standard samples for human tissues and biofluids is needed to support method validation for metabolomics and lipidomics studies and to facilitate inter-laboratory comparisons. Multiple reaction monitoring (MRM)-profiling is an exploratory analytical method applicable to small molecules such as lipids and metabolites as well as synthetic drugs and environmental chemicals. This method investigates the complexity of chemical samples from the viewpoint chemical functional groups. Three types of tandem MS (MS/MS) scans, namely precursor ion (Prec), neutral loss (NL), and multiple reaction monitoring (MRM) are used to recognize distinctive transitions and to characterize samples on this basis. By using direct sample injection into the MS, MRM-profiling is an order of magnitude faster than methods that use chromatography. We report the application and intraproduct reproducibility of MRM-profiling data for the exploratory analysis of small molecules in a candidate metabolomics system suitability research grade material (RGM 10122) being developed by the National Institute of Standards and Technology (NIST). A total of 210 characteristic fragment ions taken from the literature and associated with 49 functional groups were used as the basis for Prec and NL scans. These scans revealed 215 MRMs related to lipids, 91 MRMs related to 45 metabolites, and 17 MRMs related to exposome compounds in the NIST sample. Product ion scans were then performed for the metabolites and the exposome compounds in order to provide structural information. These data allowed tentative identifications of 11 metabolites and two exposomes. To characterize reproducibility, three individual vials of the NIST sample were used, and three sample injections were performed for each. The % relative standard deviation (RSD) varied with compound class but most were under 20%. The MRM-profiling approach can be used to screen for metabolites and exposomes at a data acquisition rate of 50 compou
Analytical and Bioanalytical Chemistry


Lipidomics, metabolomics, exposome, interlab comparisons, reproducibility, mass spectrometry, MRM, NIST RGM 10122


Schock, T. , Edwards, M. , Marasco Jr, C. , Sobreira, T. , Ferreira, C. and Cooks, G. (2021), ANALYSIS OF METABOLOMICS SYSTEM SUITABILITY SAMPLE NIST RGM 10122 USING MRM-PROFILING MASS SPECTROMETRY, Analytical and Bioanalytical Chemistry, [online], (Accessed June 24, 2024)


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Created June 29, 2021, Updated June 30, 2022