摘要/詳細資料

Target and Non-target Techniques for the Quantitation of Drugs of Abuse, Identification of Transformation Products, and Characterization of Contaminants of Emergent Concern by High Resolution Mass Spectrometry

Heuett, Nubia Vanesa.   Florida International University ProQuest Dissertations Publishing,  2015. 10002866.

摘要 (摘要)

Development and application of target and non-target techniques for routine analysis, identification of transformation products, and characterization of unknown compounds in water matrices using liquid-chromatography high-resolution mass spectrometry (HRMS) were explored in this dissertation. A novel analytical method based on online-SPE-LC-HRMS was developed for the detection of 18 drugs of abuse (DOAs) in raw sewage water from a college campus. Results showed the presence of 14 DOAs for which amphetamine and 11-nor-9-carcoxy-THC (THC metabolite) were the most prevalent and had the highest potential consumption rates.

A second study dedicated to the identification of transformation products (TPs) generated from DOAs was conducted using a combination of HR-MS/MS and metabolic identification and structural elucidation software. Findings confirmed the presence of multiple phase I and II DOA TPs (n=35) in raw sewage influents. Concentrations of all TPs were estimated based on the parent DOAs response factors, and used to calculate the percent mole fraction contributions of each TP to the parent concentrations. High abundance and frequency (compared to the parent drug) was determined for 9 of the TPs coming from drugs like oxycodone, morphine, codeine, methadone, LSD, cocaine, and MDEA.

Non-target analysis using HRMS was explored as a tool to characterize, and compare a series of interconnected water matrices along a river system. Several thousands of formulae were generated using automated heuristic rules from the full-scan acquisition at 140,000 resolution. Samples were part of a trajectory covering upstream, effluent, effluent mixing zone, downstream, drinking water intake, and treated drinking water locations. Graphical representations of the data were used to evaluate commonalities among the system. Using this approach, a total of 64 recalcitrant components were identified throughout the samples downstream of the effluent release point. Using a combination of MS/MS and computer-aid software techniques 4 out of the 64 compounds were tentatively confirmed. In addition, comparison of drinking water intake and finalized treated drinking water sites showed the presence of 1,152 chemical entities that were common to both locations; and 1,857 that were unique to the treated drinking water. Therefore, this non-target technique could be used to identify the potential formation of treatment byproducts.

索引 (詳細資料)


主題
Analytical chemistry
分類
0486: Analytical chemistry
識別碼/關鍵字
Pure sciences; Drugs of abuse; Mass spectrometry; Surface water characterization; Transformation products
標題
Target and Non-target Techniques for the Quantitation of Drugs of Abuse, Identification of Transformation Products, and Characterization of Contaminants of Emergent Concern by High Resolution Mass Spectrometry
作者
Heuett, Nubia Vanesa
頁數
185
學位日期
2015
學校代碼
1023
來源
DAI-B 77/06(E), Dissertation Abstracts International
出版地
Ann Arbor
出版國家/地區
United States
ISBN
978-1-339-42229-9
指導者
Gardinali, Piero R.
委員會成員
Almirall, Jose; DeCaprio, Anthony; Landrum, John; Tansel, Berrin
大學/機構
Florida International University
部門
Chemistry
大學地點
United States -- Florida
學位
Ph.D.
來源類型
論文或專題
語言
英文
文件類型
Dissertation/Thesis
論文/專題編號
10002866
ProQuest 文件識別碼
1761184911
著作權
Database copyright ProQuest LLC; ProQuest does not claim copyright in the individual underlying works.
Document URL
https://www.proquest.com/unauthdocview/1761184911