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Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics.

ABSTRACT: Novel metabolites distinct from canonical pathways can be identified through the integration of three cheminformatics tools: BinVestigate, which queries the BinBase gas chromatography-mass spectrometry (GC-MS) metabolome database to match unknowns with biological metadata across over 110,000 samples; MS-DIAL 2.0, a software tool for chromatographic deconvolution of high-resolution GC-MS or liquid chromatography-mass spectrometry (LC-MS); and MS-FINDER 2.0, a structure-elucidation program that uses a combination of 14 metabolome databases in addition to an enzyme promiscuity library. We showcase our workflow by annotating N-methyl-uridine monophosphate (UMP), lysomonogalactosyl-monopalmitin, N-methylalanine, and two propofol derivatives.

SUBMITTER: Lai Z

PROVIDER: S-EPMC6358022 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature

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Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics.

Lai Zijuan Z Tsugawa Hiroshi H Wohlgemuth Gert G Mehta Sajjan S Mueller Matthew M Zheng Yuxuan Y Ogiwara Atsushi A Meissen John J Showalter Megan M Takeuchi Kohei K Kind Tobias T Beal Peter P Arita Masanori M Fiehn Oliver O

Nature methods 20171127 1

Novel metabolites distinct from canonical pathways can be identified through the integration of three cheminformatics tools: BinVestigate, which queries the BinBase gas chromatography-mass spectrometry (GC-MS) metabolome database to match unknowns with biological metadata across over 110,000 samples; MS-DIAL 2.0, a software tool for chromatographic deconvolution of high-resolution GC-MS or liquid chromatography-mass spectrometry (LC-MS); and MS-FINDER 2.0, a structure-elucidation program that us ...[more]

PMID: 29176591

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