Kertesz Tzipporah M, Hill Dennis W, Albaugh Daniel R, Hall Lowell H, Hall L Mark, Grant David F
Department of Pharmaceutical Sciences, University of Connecticut, 69 North Eagleville Rd, UNIT 3092, Storrs, CT 06269-3092, USA.
Bioanalysis. 2009 Dec;1(9):1627-43. doi: 10.4155/bio.09.145.
MS and HPLC are commonly used for compound characterization and obtaining structural information; in the field of metabonomics, these two analytical techniques are often combined to characterize unknown endogenous or exogenous metabolites present in complex biological samples. Since the structures of a majority of these metabolites are not actually identified, the result of most metabonomic studies is a list of m/z values and retention times. However, without knowing actual structures, the biological significance of these 'features' cannot be determined. The process of identifying the structures of unknown compounds can be time intensive, costly and frequently requires the use of multiple orthogonal analytical techniques - this laborious procedure seems insurmountable for the long lists of unknowns that must be identified for each study. In addition, the limited sample volume and the extremely low concentration of most endogenous analytes frequently make purification and identification by other instrumentation nearly impossible. This review is intended to explore the problems and progress with current tools that are available for MS-based structure identification for both endogenous and exogenous metabolites.
质谱（MS）和高效液相色谱（HPLC）常用于化合物表征和获取结构信息；在代谢组学领域，这两种分析技术常被结合起来以表征复杂生物样品中存在的未知内源性或外源性代谢物。由于这些代谢物中的大多数结构实际上并未被鉴定出来，大多数代谢组学研究的结果是一系列质荷比（m/z）值和保留时间。然而，在不知道实际结构的情况下，这些“特征”的生物学意义无法确定。鉴定未知化合物结构的过程可能耗时、成本高，并且经常需要使用多种正交分析技术——对于每项研究都必须鉴定的一长串未知物来说，这个费力的过程似乎难以克服。此外，样本量有限以及大多数内源性分析物的浓度极低，常常使得用其他仪器进行纯化和鉴定几乎不可能。本综述旨在探讨当前可用于基于质谱的内源性和外源性代谢物结构鉴定工具的问题和进展。
