Mass spectrometric screening and identification of acidic metabolites in fulvic acid fractions of contaminated groundwater
Mass spectrometric screening and identification of acidic metabolites in fulvic acid fractions of contaminated groundwater
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污染地下水黄腐酸组分中酸性代谢物的质谱筛选和鉴定
DOI：
10.1007/s00216-014-7783-y
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发表时间：
2014
影响因子：
4.3
通讯作者：
C. Zwiener
中科院分区：
文献类型：
--
作者：
C. Jobelius;F.H. Frimmel;C. Zwiener
微生物厌氧降解芳香族和杂环化合物是受污染的地下水系统中普遍存在的过程。将官能团引入到污染物分子中通常会产生芳香族和杂环和琥珀酸。这些代谢物可用作主要降解过程的指标。因此，人们对开发用于筛选和鉴定这些代谢物的分析方法有浓厚的兴趣。在本研究中，液相色谱-电喷雾电离/串联质谱中性损失扫描（NLS）（NL = m/z= 44）和C2 H4（CO2）2（NL m/z= 116）首次成功地应用于从污染场地和下游的两个富里酸组分中选择性地筛选芳香族和杂环污染物的酸性和琥珀酸代谢产物焦油污染的地下水区域。这些预选信号的识别进行了高分辨率质谱与液相色谱-电喷雾电离四极杆飞行时间质谱仪。然后将高分辨率质量和质量裂解数据与文献检索中的已知代谢物列表进行比较，或与计算机模拟裂解支持的化学数据库进行匹配。基于真实的分析标准品，鉴别了NLS中的几种化合物（例如，4-羟基-3-甲基苯甲酸、苄基琥珀酸、萘基-2-甲基琥珀酸、2-羧基茚满和2-羧基苯并噻吩），并初步鉴别（例如，苯并呋喃甲基琥珀酸和二氢羧基苯并噻吩）为芳香族、酚类、杂环和琥珀酸。酸性代谢物仅在含水层的污染区域发现，这表明生物降解过程活跃，下游区域没有相关的酸性代谢物。
The anaerobic microbial degradation of aromatic and heterocyclic compounds is a prevalent process in contaminated groundwater systems. The introduction of functional groups into the contaminant molecules often results in aromatic and heterocyclic and succinic acids. These metabolites can be used as indicators for prevailing degradation processes. Therefore, there is a strong interest in developing analytical methods for screening and identification of these metabolites. In this study, neutral loss scans (NLS) by liquid chromatography-electrospray ionization/tandem mass spectrometry with losses of CO 2 (NL∆ m/z= 44) and C 2 H 4 (CO 2) 2 (NL∆ m/z= 116) were applied for the first time successfully to screen selectively for acidic and succinic metabolites of aromatic and heterocyclic contaminants in two fulvic acid fractions from a contaminated site and a downstream region of a tar oil-polluted groundwater. Identification of these preselected signals was performed by high-resolution mass spectrometry with a liquid chromatography-electrospray ionization quadrupole time-of-flight mass spectrometry instrument. High-resolution mass and mass fragmentation data were then compared with a list of known metabolites from a literature search or matched with chemical databases supported with in silico fragmentation. Based on authentic analytical standards, several compounds from NLS were identified (eg, 4-hydroxy-3-methylbenzoic acid, benzylsuccinic acid, naphthyl-2-methylsuccinic acid, 2-carboxyindane, and 2-carboxybenzothiophene) and tentatively identified (eg, benzofuranmethylsuccinic acid and dihydrocarboxybenzothiophene) as aromatic, phenolic, heterocyclic, and succinic acids. The acidic metabolites were found exclusively in the contaminated region of the aquifer which indicates active biodegradation processes and no relevant occurrence of acidic metabolites in the downstream region.
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