日本質量分析学会 第66回質量分析総合討論会

Program

Oral Sessions

Day 3, May 17(Thu.) 17:35-17:55 Room B (Seiun 1)

Non-target environmental analysis by liquid chromatography/high resolution mass spectrometry with mass fragment and neutral loss database

(1Chubu Univ., 2E.R.I.Inc.Osaka, 3Kanagawa Environ. Res. Ctr., 4Agilent, 5SCAS, 6Saga Pref. Inst. Pub. Health Pharm. Res., 7Saitama Prefectural Univ., 8Wadsworth Ctr. NY State)
oShigeru Suzuki1, Yukio Oonishi2, Atsuko Hasegawa3, Michiko Uebori1, Masahiko Takino4, Yasuko Yoshida5, Kaori Ookubo6, Miho Shinomiya7, Mari Takazawa8

We introduce a provisional mass fragment and neutral loss database for structural analysis of environmental contaminants, which was constructed by empirical analysis of accurate mass spectra of small molecules with variable structures.Up to now, we analyzed 345 of accurate mass spectra of environmental interest and created the provisional database containing 2383 of precursor ions, product ions and neutral losses.In the database, structures or suspected structures of the precursor ions, product ions and neutral losses are written in “unique SMILES” as well as those formula and exact masses.