プログラム

ポスター発表

第3日　5月17日（木）　　ポスター会場

3P-28　　PDF

物質のマススペクトルを正しく測定し、提示するための指針

(¹DB委員会・ ²奈良女大理・ ³大阪母子センター)
^o荒川隆一¹・ 安達廣¹・ 志田保夫¹・ 白土勝章¹・ 竹内孝江^1,2・ 西岡孝明¹・ 和田芳直^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.