Program

Poster Presentations

Day 3, May 17（Thu.）　　Poster

3P-28　　PDF

Recommendation on Measuring and Providing Mass Spectra as Chemical Information of Organic Molecules

(¹DB Comm, ²Nara Women's Univ., ³Osaka MCHRI)
^oRyuichi Arakawa¹, Hiroshi Adachi¹, Yasuo Shida¹, Katsuaki Shiratsuchi¹, Takae Takeuchi^1,2, Takaaki Nishioka¹, Yoshinao Wada^1,3

MassBank Database Committee proposes a recommendation on analyzing mass spectra of substances as experimental data. The recommendation is composed of three chapters. In the first chapter, analytical conditions are described for properly measuring the m/z and quantity of ions as physical experimental data. Preparing the metadata that describe the experimental details of the analysis is required. The second chapter describes general protocols on the identification or prediction of the molecular formula and chemical structure of substances by EI-MS and ESI-MS/MS, as two examples. For EI-MS, a consensus protocol is available, while for ESI-MS/MS, individual ones are suggested by depending on substances, ion analyzers, and collision dissociation energies. The recommendation advocates submitting mass spectra with their metadata to MassBank. The third chapter gives supplementary explanations.