Investigation of fragmentation behaviors of steroidal drugs with Li+, Na+, K+ adducts by tandem mass spectrometry aided with computational analysis

Arabian Journal of Chemistry

Syed Ghulam Musharraf¹  Hesham R. El-Seedi²  Jalal Uddin³  Arslan Ali⁴  Bibi Zareena⁵  Syeda Tehreem⁵  Adeeba Khadim⁵  Syed Usama Yaseen Jeelani⁵  Syed Mohammad Zaki Shah⁵  Naheed Akhtar⁵ 

[1] Department of Chemistry, Faculty of Science, Menoufia University, Shebin El-Kom 32512, Egypt;Department of Molecular Biosciences, The Wenner-Gren Institute, Stockholm University, SE-106 91 Stockholm, Sweden;Department of Pharmaceutical Chemistry, College of Pharmacy, King Khalid University, Abha 62529, Saudi Arabia;Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan;H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan;

关键词: Drugs;    Metal adducts;    Fragmentation;    ESI-MS/MS;    Computational studies;   

DOI  :  

来源: DOAJ

【 摘 要 】

In this study, we have investigated the fragmentation of the widely used steroidal pharmaceutical drugs (n = 14), complexed by a singly charged proton or alkali metal ion (Li+, Na+, K+) using Ion trap and quadrupole time-of-flight mass spectrometers. Spectra were collected by LC-MS/MS analysis using system automated collision energy i.e., of 25–60 eV. Theoretical calculations were also calculated using DFT software. The metal complexes showed different fragmentation pathways not commonly observed for protonated compounds. There was a distinct difference observed in the relative intensities of some common fragments for free vs. metallated drugs. Some major fragments from protonated and lithium adducts showed close resemblance, while sodium and potassium adducts showed different fragments. Theoretical calculations showed a distinct difference in the position of attachment of proton and metals. This adducts ion fragmentation information will be helpful for the identification of these compounds in complex samples.

【 授权许可】

Unknown