2015
DOI: 10.1104/pp.114.251165
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Relative Mass Defect Filtering of Mass Spectra: A Path to Discovery of Plant Specialized Metabolites

Abstract: The rapid identification of novel plant metabolites and assignments of newly discovered substances to natural product classes present the main bottlenecks to defining plant specialized phenotypes. Although mass spectrometry provides powerful support for metabolite discovery by measuring molecular masses, ambiguities in elemental formulas often fail to reveal the biosynthetic origins of specialized metabolites detected using liquid chromatography-mass spectrometry. A promising approach for mining liquid chromat… Show more

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Cited by 51 publications
(62 citation statements)
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“…31 Further fragmentation yielded ions at m/z 403.22 (RMD=569 ppm) concordant with a loss of H 2 O, followed by a neutral loss of 162 Da, corresponding to a loss of glucose. The final fragment, at m/z 241.1764 (RMD=731 ppm) had the proposed formula of C 14 H 25 O 3 − and thus annotated as a nor-sesquiterpene.…”
Section: Resultsmentioning
confidence: 98%
“…31 Further fragmentation yielded ions at m/z 403.22 (RMD=569 ppm) concordant with a loss of H 2 O, followed by a neutral loss of 162 Da, corresponding to a loss of glucose. The final fragment, at m/z 241.1764 (RMD=731 ppm) had the proposed formula of C 14 H 25 O 3 − and thus annotated as a nor-sesquiterpene.…”
Section: Resultsmentioning
confidence: 98%
“…Spectra were processed using runLC in metaMS v1.6.0 (Wehrens, Weingart, & Mattivi, ). Putative phenolics (200–400 ppm) and saponins (400–650 ppm) were identified using the relative mass defect characteristic of each phytochemical family (Ekanayaka, Celiz, & Jones, ). Intensities were summed after normalization for both phenolics, and saponins, to estimate the relative concentration of either class in a focal plant.…”
Section: Methodsmentioning
confidence: 99%
“…24-26 However, this data-mining tool has not been used in the analysis of fungal secondary metabolites. Theoretically, compounds produced by fungi can be classified into distinct classes, each class sharing the same core structure.…”
Section: Introductionmentioning
confidence: 99%