Stochastic Dynamic Electrospray Ionization Mass Spectrometric Quantitative Analysis of Metronidazole in Human Urine

B. Ivanova, M. Spiteller
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引用次数: 6

Abstract

Abstract The study reports quantification of metronidazole (MTZ) in clinical human urine employing our innovative stochastic dynamic equation D”SD =2.6388.10-17.(–). There are direct analysis without presence of internal standard, using ultra-high accuracy nano-electrospray ionization (ESI) mass spectrometry (MS), quantum chemistry and chemometrics, respectively. The linear calibration D”SD =f(conc.) equations are obtained for concentration range 2.5 to 25000 ng.(mL)-1 of spiked urine samples, examining analyte MS ions at m/z 171.0998, 172.0718, 172.04081, 213.1463, 181.0722 and 151.1114, respectively. There is achieved exact coefficient of linear correlation (|r|=1) between theory and experiment of ion at m/z 172.04081. The major challenge to quantify MTZ in urine sample is that it stabilizes cations [M+H]+ of two tautomers, which equilibrium varies drastically within the standard linear calibration dynamic range. The fragmentation patterns depend on analyte tautomers and it unambiguous assignment in multicomponent samples with complex sample matrix effect (SME) is unable to be made without mediation to an independent physico-chemical law. To solve the problem, herein, is used, again, above equation, which is designed a bridge between quantitative and multidimensional structural analytical chemistry, when is used complementary with Arrhenius’s quantum chemical diffusion parameter (DQC.) There is achieved |r|=0.98 of D”SD=f(DQC’) examining tautomeric molecular and fragment ions of MTZ. GRAPHICAL ABSTRACT
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随机动态电喷雾电离质谱法定量分析人尿中甲硝唑
摘要:本研究采用创新的随机动力学方程D”SD =2.6388.10-17.(-),对临床人尿中甲硝唑(MTZ)进行定量分析。无需内标直接分析,分别采用超高精度纳米电喷雾电离(ESI)质谱(MS)、量子化学和化学计量学。在浓度范围为2.5 ~ 25000 ng.(mL)-1的范围内,分别在m/z 171.0998、172.0718、172.04081、213.1463、181.0722和151.1114处检测分析物的MS离子,得到了线性校准D”SD =f(conc.)方程。在m/z 172.04081处,离子的理论与实验得到了精确的线性相关系数(|r|=1)。尿样中MTZ的定量面临的主要挑战是它稳定了两种互变异构体的阳离子[M+H]+,其平衡在标准线性校准动态范围内变化很大。碎片化模式依赖于分析物互变异构体,在具有复杂样品矩阵效应(SME)的多组分样品中,如果没有独立的物理化学规律的中介,就无法进行明确的分配。为了解决这一问题,本文再次使用上述方程,该方程与Arrhenius量子化学扩散参数(DQC)互补使用,是定量和多维结构分析化学之间的桥梁。在检测MTZ的互变异构体分子和碎片离子时,实现了D ' ' SD=f(DQC ')的|r|=0.98。图形抽象
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