Mass-spectrometric fragmentation of sodium 2-(4-methyl-5-(thiophene-2-yl)-4H-1,2,4-triazole-3-ylthio)acetate

Abstract

The study of physical and chemical characteristics and establishing patterns of mass spectrometric fragmentation are the actual tasks of modern pharmaceutical science, have both scientific interest and practical importance. Aim. The purpose of our experiment was to confirm the identity and study patterns of mass spectrometric decomposition for sodium 2-(4-methyl-5-(thiophene-2-yl) -4H-1,2,4-triazoles-3-ilthio) acetate. Methods and results. The study was carried out on the apparatus LC MS / MS: LTQ Orbitrap. After completing MS scan, it has been established that the maximum peak in the chromatogram corresponds protonated ion 2-(4-methyl-5-(thiophene-2-yl)-4H-1,2,4-triazoles-3-ylthio)acetic acid m/z 256.0208, and empirical formula test compound - C9H9N3O2S2. MS/MS MH+ analysis showed that protonated molecule of the 2-(4-methyl-5-(thiophene-2-yl)-4H-1,2,4-3-triazole-3-ylthio)acetic acid under voltage in contact with molecules of helium in the collision cell was disintegrated from m/z 256.0208 into some fragments. The first time the mass spectrometric investigation sodium 2-(4-methyl-5-(thiophene-2-yl)-4H-1,2,4-triazoles-3-ylthio) acetate has been undertaken. Conclusions. It has been established that the fragmentation of the molecule initially occurs with the dissociation of water molecule from carboxyl group. Under the influence of gas the next to come off may be a carboxyl group. In course of further dissociation the bond between the sulfur atom and acetic residue is destroyed or disruption of a covalent bond between sulfur and carbon of 1,2,4-triazole occurs.

Keywords

• Mass Spectrometry
• High Performance Liquid Chromatography
• Ionization In Electrospray