[Dedicated to Prof. T. Okada and Prof. T. Nishioka: data science in chemistry]Chemical Annotation of ESI-MS/MS Spectral Data

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  • ＜岡田孝先生・西岡孝明先生の退職記念号：化学データサイエンス＞ESI-MS/MSマススペクトルの化学的注釈

Abstract

MassBank is a public repository of mass spectral data of organic chemical compounds analyzed by various methods of mass spectrometry. Mass spectra that organic chemical compounds of a wide variety of chemical structure were analyzed on high mass resolution, electrospray ionization tandem mass spectrometry (ESI-MS/MS) have been deposited on MassBank since 2006. ESI-MS/MS analyzes the fragment ions produced by collision-induced dissociation of the molecular ion. The present study reports the chemical annotations of ESI-MS/MS spectral data (i) by identifying the molecular formula of fragment ions, (ii) by specifying the chemical bonds of the molecular ion dissociated to fragment ions, and (iii) by showing the dissociation sequences from the molecular ion to fragment ions by Ojimatrix. These three chemical annotations gave chemically consistent interpretations on the dissociation of the molecular ion to fragment ions. Based on the chemical annotations, the relationships between fragment ions and chemical substructures were analyzed. The specificity of the relationships is discussed. The chemical annotations and the relationships in the present study were summarized on the database, Metabolomics.jp, on the MediaWiki system in order to welcome the discussions on the present chemical annotations from other researchers studying mass spectrometry. The relationships were implemented to MassBank to give its users the “Metabolite prediction” service that predicts chemical substructures embedded in the chemical structure of unknown chemical compounds from user’s ESI-MS/MS spectral data.

Journal

  • Journal of Computer Aided Chemistry

    Journal of Computer Aided Chemistry 18 (0), 15-23, 2017

    Division of Chemical Information and Computer Sciences The Chemical Society of Japan

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