Journal
ANALYTICAL CHEMISTRY
Volume 89, Issue 15, Pages 7933-7942Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.analchem.7b00925
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Funding
- Canadian Institutes of Health Research Fellowship [MFE-161244]
- Swedish Heart Lung Foundation [HLF 20150640, HLF 20140469]
- Swedish Research Council [2016-02798]
- Karolinska Institutet and AstraZeneca Joint Research Program in Translational Science
- Novo Nordisk Foundation [TrIC NNF15CC0018486, MSAM NNF15CC0018346]
- Novo Nordisk Fonden [NNF15SA0018486] Funding Source: researchfish
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High-resolution mass spectrometry (HRMS)based metabolomics approaches have made significant advances. However, metabolite identification is still a major challenge with significant bottleneck in translating metabolomics data into biological context. In the current study, a liquid chromatography (LC) HRMS metabolomics method was developed using an all ion fragmentation (AIF) acquisition approach. To increase the specificity in metabolite annotation, four criteria were considered: (i) accurate mass (AM), (ii) retention time (RT), MS/NIS spectrum, and (iv) product/precursor ion intensity ratios. We constructed an in-house mass spectral library of 408 metabolites containing AMRT and MS/MS spectra information at four collision energies. The percent relative standard deviations between ion ratios of a metabolite in an analytical standard vs sample matrix were used as an additional metric for establishing metabolite identity. A data processing method for targeted metabolite screening was then created, merging m/z, RT, MS/MS, and ion ratio information for each of the 413 metabolites. In the data processing method, the precursor ion and product ion were considered as the quantifier and qualifier ion, respectively. We also included a scheme to distinguish coeluting isobaric compounds by selecting a specific product ion as the quantifier ion instead of the precursor ion. An advantage of the current AIF approach is the concurrent collection of full scan data, enabling identification of metabolites not included in the database. Our data acquisition strategy enables a simultaneous mixture of database-dependent targeted and nontargeted metabolomics in combination with improved accuracy in metabolite identification, increasing the quality of the biological information acquired in a metabolomics experiment.
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