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用质谱法分析尿中硫酸盐代谢物

Profiling Urinary Sulfate Metabolites With Mass Spectrometry.

作者信息

Fitzgerald Christopher C J, Hedman Rikard, Uduwela Dimanthi R, Paszerbovics Bettina, Carroll Adam J, Neeman Teresa, Cawley Adam, Brooker Lance, McLeod Malcolm D

机构信息

Research School of Chemistry, Australian National University, Acton, ACT, Australia.

Australian Racing Forensic Laboratory, Racing NSW, Sydney, NSW, Australia.

出版信息

Front Mol Biosci. 2022 Feb 23;9:829511. doi: 10.3389/fmolb.2022.829511. eCollection 2022.

DOI:10.3389/fmolb.2022.829511
PMID:35281273
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8906285/
Abstract

The study of urinary phase II sulfate metabolites is central to understanding the role and fate of endogenous and exogenous compounds in biological systems. This study describes a new workflow for the untargeted metabolic profiling of sulfated metabolites in a urine matrix. Analysis was performed using ultra-high-performance liquid chromatography-high resolution tandem mass spectrometry (UHPLC-HRMS/MS) with data dependent acquisition (DDA) coupled to an automated script-based data processing pipeline and differential metabolite level analysis. Sulfates were identified through -means clustering analysis of sulfate ester derived MS/MS fragmentation intensities. The utility of the method was highlighted in two applications. Firstly, the urinary metabolome of a thoroughbred horse was examined before and after administration of the anabolic androgenic steroid (AAS) testosterone propionate. The analysis detected elevated levels of ten sulfated steroid metabolites, three of which were identified and confirmed by comparison with synthesised reference materials. This included 5α-androstane-3β,17α-diol 3-sulfate, a previously unreported equine metabolite of testosterone propionate. Secondly, the hydrolytic activity of four sulfatase enzymes on pooled human urine was examined. This revealed that arylsulfatases (PaS) enzymes possessed higher selectivity for the hydrolysis of sulfated metabolites than the commercially available arylsulfatase (HpS). This novel method provides a rapid tool for the systematic, untargeted metabolic profiling of sulfated metabolites in a urinary matrix.

摘要

尿中Ⅱ相硫酸盐代谢物的研究对于理解内源性和外源性化合物在生物系统中的作用和归宿至关重要。本研究描述了一种用于尿液基质中硫酸化代谢物非靶向代谢谱分析的新工作流程。使用超高效液相色谱-高分辨率串联质谱（UHPLC-HRMS/MS）结合数据依赖采集（DDA）以及基于脚本的自动化数据处理管道和差异代谢物水平分析进行分析。通过对硫酸酯衍生的MS/MS碎片强度进行均值聚类分析来鉴定硫酸盐。该方法的实用性在两个应用中得到了突出体现。首先，在给纯种马施用合成代谢雄激素类固醇（AAS）丙酸睾酮前后对其尿液代谢组进行了检测。分析检测到十种硫酸化类固醇代谢物水平升高，其中三种通过与合成参考物质比较得以鉴定和确认。这包括5α-雄甾烷-3β,17α-二醇3-硫酸盐，这是一种先前未报道的丙酸睾酮马代谢物。其次，研究了四种硫酸酯酶对混合人尿的水解活性。结果表明，芳基硫酸酯酶（PaS）对硫酸化代谢物水解的选择性高于市售芳基硫酸酯酶（HpS）。这种新方法为尿液基质中硫酸化代谢物的系统、非靶向代谢谱分析提供了一种快速工具。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9d83/8906285/2ac739e4782d/fmolb-09-829511-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9d83/8906285/2f7f9274801a/fmolb-09-829511-g009.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9d83/8906285/59ef9a08ac95/fmolb-09-829511-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9d83/8906285/15faf80fc7dc/fmolb-09-829511-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9d83/8906285/2ac739e4782d/fmolb-09-829511-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9d83/8906285/2f7f9274801a/fmolb-09-829511-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9d83/8906285/2ea6522b6407/fmolb-09-829511-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9d83/8906285/1371c581070b/fmolb-09-829511-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9d83/8906285/411fc2e7bc27/fmolb-09-829511-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9d83/8906285/bd0000cd56e3/fmolb-09-829511-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9d83/8906285/907ae35856e7/fmolb-09-829511-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9d83/8906285/59ef9a08ac95/fmolb-09-829511-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9d83/8906285/15faf80fc7dc/fmolb-09-829511-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9d83/8906285/2ac739e4782d/fmolb-09-829511-g008.jpg

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