Crystal Structure and Mass Spectrometric Fragmentation Behavior of Eprosartan

【摘要】 The crystal structure determination and mass spectrometric fragmentation analysis of the medicinal ingredient eprosartan(4-[2-butyl-5-(2-carboxy-3-thiophen-2-yl-propenyl)-imi-dazol-1-ylmethyl]-benzoic acid) are presented.The single-crystal X-ray diffraction shows that the colorless transparent crystal of eprosartan is of monoclinic system,space group P2/c with a=16.1861(15),b=10.9813(12),c=28.610(3) ,β=118.452(2)°,Z=4,V=4471.1(8) 3,Dc= 1.288 g/cm3,μ(MoKα)=0.178 mm-1 and F(000)=1831.The independent part of the unit cell contains two eprosartan molecules and one unordered H2O molecule in the crystal structure which is fixed by inter-and intramolecular hydrogen bonds.The product ions in electrospray ionization tandem mass spectrometry (ESI-MSn) displays the protonated eprosartan dissociated in three competitive pathways and the fragmentation mechanism is proposed and supported by the FTICR-MSn results.更多还原

【Abstract】 The crystal structure determination and mass spectrometric fragmentation analysis of the medicinal ingredient eprosartan(4-[2-butyl-5-(2-carboxy-3-thiophen-2-yl-propenyl)-imi-dazol-1-ylmethyl]-benzoic acid) are presented.The single-crystal X-ray diffraction shows that the colorless transparent crystal of eprosartan is of monoclinic system,space group P2/c with a=16.1861(15),b=10.9813(12),c=28.610(3) ,β=118.452(2)°,Z=4,V=4471.1(8) 3,Dc= 1.288 g/cm3,μ(MoKα)=0.178 mm-1 and F(000)=1831.The independent part of the unit cell contains two eprosartan molecules and one unordered H2O molecule in the crystal structure which is fixed by inter-and intramolecular hydrogen bonds.The product ions in electrospray ionization tandem mass spectrometry (ESI-MSn) displays the protonated eprosartan dissociated in three competitive pathways and the fragmentation mechanism is proposed and supported by the FTICR-MSn results.更多还原