Hogenboom A C, van Leerdam J A, de Voogt P
Kiwa Water Research, Chemical Water Quality and Health, P.O. Box 1072, Nieuwegein 3430 BB, The Netherlands.
J Chromatogr A. 2009 Jan 16;1216(3):510-9. doi: 10.1016/j.chroma.2008.08.053. Epub 2008 Aug 22.
The European Reach legislation will possibly drive producers to develop newly designed chemicals that will be less persistent, bioaccumulative or toxic. If this innovation leads to an increased use of more hydrophilic chemicals it may result in higher mobilities of chemicals in the aqueous environment. As a result, the drinking water companies may face stronger demands on removal processes as the hydrophilic compounds inherently are more difficult to remove. Monitoring efforts will also experience a shift in focus to more water-soluble compounds. Screening source waters on the presence of (emerging) contaminants is an essential step in the control of the water cycle from source to tap water. In this article, some of our experiences are presented with the hybrid linear ion trap (LTQ) FT Orbitrap mass spectrometer, in the area of chemical water analysis. A two-pronged strategy in mass spectrometric research was employed: (i) exploring effluent, surface, ground- and drinking-water samples searching for accurate masses corresponding to target compounds (and their product ions) known from, e.g. priority lists or the scientific literature and (ii) full-scan screening of water samples in search of 'unknown' or unexpected masses, followed by MS(n) experiments to elucidate the structure of the unknowns. Applications of both approaches to emerging water contaminants are presented and discussed. Results are presented for target analysis search for pharmaceuticals, benzotriazoles, illicit drugs and for the identification of unknown compounds in a groundwater sample and in a polar extract of a landfill soil sample (a toxicity identification evaluation bioassay sample). The applications of accurate mass screening and identification described in this article demonstrate that the LC-LTQ FT Orbitrap MS is well equipped to meet the challenges posed by newly emerging polar contaminants.
欧洲化学品管理局（REACH）法规可能会促使生产商研发新设计的化学品，这些化学品的持久性、生物累积性或毒性会更低。如果这种创新导致更多亲水性化学品的使用增加，可能会使化学品在水环境中的迁移性更高。因此，饮用水公司可能会面临对去除工艺更高的要求，因为亲水性化合物本身更难去除。监测工作也将把重点转向更多水溶性化合物。对（新出现的）污染物在水源水中的存在情况进行筛查，是从水源到自来水的水循环控制中的关键一步。本文介绍了我们在化学水分析领域使用混合线性离子阱（LTQ）傅里叶变换轨道阱质谱仪的一些经验。在质谱研究中采用了双管齐下的策略：（i）探索废水、地表水、地下水和饮用水样本，寻找与已知目标化合物（及其产物离子）相对应的精确质量数，这些目标化合物来自例如优先清单或科学文献；（ii）对水样进行全扫描筛查，寻找“未知”或意外的质量数，随后进行串联质谱（MS(n)）实验以阐明未知物的结构。介绍并讨论了这两种方法在新出现的水中污染物方面的应用。给出了针对药物、苯并三唑、非法药物的目标分析搜索结果，以及在地下水样本和垃圾填埋场土壤样本的极性提取物（一种毒性鉴定评估生物测定样本）中鉴定未知化合物的结果。本文所述的精确质量筛查和鉴定应用表明液相色谱-线性离子阱傅里叶变换轨道阱质谱仪（LC-LTQ FT Orbitrap MS）完全有能力应对新出现的极性污染物带来的挑战。
