BMDMS-NP: A comprehensive ESI-MS/MS spectral library of natural compounds.

Sangwon Lee, Sungbo Hwang, Myungwon Seo, Ki Beom Shin, Kwang Hoe Kim, Gun Wook Park, Jin Young Kim, Jong Shin Yoo, Kyoung Tai No

Journal: Phytochemistry 2020;177():112427

PMID: 32535345

Full Text on Elsevier Science View on PubMed

Abstract

The Bioinformatics & Molecular Design Research Center Mass Spectral Library - Natural Products (BMDMS-NP) is a library containing the mass spectra of natural compounds, especially plant specialized metabolites. At present, the library contains the electrospray ionization tandem mass spectrometry (ESI-MS/MS) spectra of 2739 plant metabolites that are commercially available. The contents of the library were made comprehensive by incorporating data generated under various experimental conditions for compounds with diverse molecular structures. The structural diversity of the BMDMS-NP data was evaluated using molecular fingerprints, and it was sufficiently exhaustive enough to represent the structures of the natural products commercially available. The MS/MS spectra of each metabolite were obtained with different types/brands of ion traps (tandem-in-time) or combinations of mass analyzers (tandem-in-space) at multiple collision energies. All spectra were measured repeatedly in each environment because variations can occur in spectra, even under the same conditions. Moreover, the probability, separability of searching, and transferability of this spectral library were evaluated against those of MS/MS libraries, namely: NIST17 and MoNA.

Address: Department of Biotechnology, Yonsei University, Seoul, Republic of Korea; Bioinformatics & Molecular Design Research Center, Incheon, Republic of Korea.; Research Center of Bioconvergence Analysis, Korea Basic Science Institute, Ochang, Republic of Korea.; Research Center of Bioconvergence Analysis, Korea Basic Science Institute, Ochang, Republic of Korea; Graduate School of Analytical Science and Technology, Chungnam National University, Daejeon, Republic of Korea.; Department of Biotechnology, Yonsei University, Seoul, Republic of Korea; Bioinformatics & Molecular Design Research Center, Incheon, Republic of Korea. Electronic address: [email protected].

DOI: 10.1016/j.phytochem.2020.112427

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MeSH Terms: Gene Library, Molecular Structure, Spectrometry, Mass, Electrospray Ionization, Tandem Mass Spectrometry