Abstract
Epimetabolites distinct from canonical metabolisms are identified by integrating three cheminformatics tools: BinVestigate, querying the BinBase GC-MS metabolome database to match unknowns with biological metadata across over 110,000 samples; MS-DIAL 2.0, a universal software for chromatographic deconvolution of high resolution GC- or LC-mass spectrometry; and MS-FINDER 2.0, a structure elucidation program with searching against an enzyme promiscuity library. The discoveries are showcased by N-methyl-alanine, N-methyl-UMP, lyso-monogalactosyl-monopalmitin, and two propofol derivatives.
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