Use of quadrupole time-of-flight mass spectrometry in the elucidation of unknown compounds present in environmental water.
Use of quadrupole time-of-flight mass spectrometry in the elucidation of unknown compounds present in environmental water.
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DOI：
10.1002/rcm.1764
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发表时间：
2005-01
期刊：
影响因子：
--
通讯作者：
M. Ibáñez;J. V. Sancho;Ó. Pozo;W. Niessen;F. Hernández
中科院分区：
文献类型：
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作者：
M. Ibáñez;J. V. Sancho;Ó. Pozo;W. Niessen;F. Hernández
目标化合物监测往往不足以评估水质，因为存在的许多未知微污染物可能对环境和人类健康构成威胁。在这项工作中，混合四极杆飞行时间质谱（QTOF-MS）耦合到液相色谱（LC）在环境水样中的未知化合物的阐明的潜力进行了探索。基于精确的质量测量，计算了前体离子的可能元素组成。使用模型化合物，一个有用的策略被开发，使潜在的分子式的检测到的未知的测定和评价。进行串联质谱（MS/MS）采集以获得精确质量模式下的产物离子光谱的可能性也有助于阐明这些未知物质的结构或检测一些官能团，以进一步评估潜在的分子式。其余的配方在可用的数据库如Merck Index和NIST库中进行检索。当标准品市售时，保留时间和MS/MS数据也用作确证工具。所开发的方法被应用于在不同类型的水的未知化合物的识别。为了提高灵敏度，环境水样在线预浓缩的聚合物柱，通过直接注入2 mL水到SPE-LC/MS/MS系统。对于三个未知量，提出了结构并用标准品进行了确认。尽管根据本研究中的可用数据无法明确鉴定其他化合物，但给出了一些化合物可能结构的详细信息。
Target compound monitoring is often not sufficient to assess the quality of water, as many of the unknown micro-contaminants present might be a threat to the environment and human health. In this work, the potential of hybrid quadrupole time-of-flight mass spectrometry (QTOF-MS) coupled to liquid chromatography (LC) in the elucidation of unknown compounds in environmental water samples has been explored. Based on accurate mass measurement, possible elemental compositions for the precursor ions were calculated. Using model compounds, a useful strategy was developed, enabling determination and evaluation of potential molecular formulae for the detected unknowns. The possibility of performing tandem mass spectrometric (MS/MS) acquisitions to obtain product ion spectra in accurate mass mode also helped to elucidate the structures of these unknowns or to detect some functional groups, to further evaluate potential formulae. The remaining formulae were searched against available databases such as the Merck Index and the NIST library. Where standards were commercially available, retention time and MS/MS data were both also used as confirmatory tools. The approach developed was applied for the identification of unknown compounds in different types of water. To improve sensitivity, environmental water samples were preconcentrated on-line in a polymeric cartridge by direct injection of 2 mL water into the SPE-LC/MS/MS system. For three unknowns, structures were proposed and confirmed with standards. Although other compounds could not be unequivocally identified based on the data available within this study, details about the possible structures of some are given.