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Characterizing Vaccinium berry Standard Reference Materials using NIST Mass Spectral Libraries



Mark S. Lowenthal, Nirina Rabe Andriamaharavo, Stephen E. Stein, Karen W. Phinney


A gas chromatography-mass spectrometry-based (GC-MS) method was developed for qualitative characterization of metabolites found in Vaccinium-fruit (berry) dietary supplement Standard Reference Materials (SRMs). Definitive identifications are provided for 98 unique metabolites determined among six Vaccinium-related SRMs. Metabolites were enriched using a liquid/liquid organic extraction, and derivatized prior to GC-MS analysis. Electron ionization (EI) fragmentation spectra were searched against EI spectra of authentic standards compiled in the National Institute of Standards and Technology’s mass spectral libraries, as well as spectra selected from the literature. Metabolite identifications were further validated using a retention index match along with prior probabilities, and with orthogonal experimental techniques. In a parallel effort, metabolites were identified from collisional-induced dissociation (CID) MS/MS datasets from liquid chromatography-tandem mass spectrometry (LC-MS/MS) experiments. This manuscript describes a non- targeted metabolite profile of Vaccinium materials, compares results among related materials and from orthogonal experimental platforms, and discusses the feasibility and development of using mass spectral library matching for non-targeted metabolite identification.
Analytical and Bioanalytical Chemistry


Vaccinium, GC-MS, qualitative analysis, reference materials, mass spectral library, metabolites


Lowenthal, M. , , N. , Stein, S. and Phinney, K. (2013), Characterizing Vaccinium berry Standard Reference Materials using NIST Mass Spectral Libraries, Analytical and Bioanalytical Chemistry, [online], (Accessed July 20, 2024)


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Created January 6, 2013, Updated November 10, 2018