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Orbitrap_SciLib
Reputable Mentor II
Reputable Mentor II

Forensic screening of large numbers of drugs in body fluids is challenging due to the varying concentrations and substantially different chemical and physical properties of the drugs, interfering matrices, occasionally small volumes of sample and the presence of many similar compounds in the sample. High-resolution, accurate mass spectrometry based on Orbitrap™ technology for the first time offers an efficient and easy-to-use solution for the challenge at hand. The high resolution of up to 140,000 FWHM enables separation of drugs from interferences. Fast positive/negative switching catches acidic, basic and neutral drugs. Better than 3 ppm mass accuracy assures confidence in identification, and fragment ions from the HCD cell further confirm the identity beyond a reasonable doubt. All of this is made simple by using Thermo Scientific TraceFinder and ExactFinder software, which help attain high productivity and confidence in routine targeted and general unknown screening applications.
 
Here we describe application of the Orbitrap technology-based workflow solutions for screening in urine and whole blood matrices.

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Overview

Workflow Overview for Urine Screening

 
Forensic screening of a wide range of drugs in urine is challenging due to the presence of many similar molecules in the sample, the matrix interference, and the significant sample-to-sample differences due to the varying nature of the matrix. For faster analysis time, very high resolution, accurate-mass measurements and fast polarity switching are necessary to identify the drugs and metabolites.
 
The workflow described here supports simple dilute-and-shoot methodology, solid-phase extraction (SPE), liquid-liquid extraction (LLE), and online sample extraction using Thermo Scientific TurboFlow technology for more than 300 drugs and metabolites. It uses simple full-scan MS at 100,000 FWHM resolution in alternating positive/negative polarity and HCD fragmentation. The MS and fragmentation data acquired in full scan is processed by Thermo Scientific TraceFinder or ExactFinder software. The software supports both targeted and unknown screening. It does a very thorough interrogation of the data by making use of the built-in database and mass spectral library of over 1400 compounds, retention times, isotope pattern matching, elemental composition determinations and ChemSpider searches to identify and confirm drugs and metabolites in the sample.



Workflows_DOA_Screen_URINE-3.jpg




Literature Highlights

 

Evaluation of Ultra High Resolution Mass Spectrometer in Targeted Forensic Screening Method for Urin...

Kozak M, Durez B, Lee M, Wang E, Stefan C.
Scientific Poster
 

Toxicological Screening of 80 Drugs in Urine Using the High Resolution Exactive LC/MS Orbitrap Mass ...

Shokati T.
Slide Presentation
 

Screening of 300 Drugs in Blood Utilizing Second Generation Exactive Plus High-Resolution, Accurate ...

Van Natta K, Kozak M, He X.
ASMS 2012 Poster
 

Screening of 300 Drugs in Blood Utilizing Second Generation Exactive Plus High-Resolution, Accurate ...

Van Natta K, Kozak M, He X.
Slide Presentation
 

Screening and quantitation of drugs in oral fluids using Q Exactive system

Kozak M.
Slide Presentation
 

Quantitative LC-MS Screening for Illicit Drugs Using Ultrahigh Resolution Mass Analysis and Accurate...

McHale K, Sanders M.
Application Note 499
 

Quantitative Screening of 46 Illicit Drugs in Urine using Exactive Ultrahigh Resolution and Accurate...

McHale K.
Slide Presentation
 

Sample Preparation

Sample Preparation Workflow for Urine Screening

 

The sample preparation for forensic screening of urine for more than 300 drugs involved a simple dilute-and-shoot approach.


MWorkflows_UrineSP_(1).jpg

Resources

 

Evaluation of Ultra High Resolution Mass Spectrometer in Targeted Forensic Screening Method for Urin...

Kozak M, Durez B, Lee M, Wang E, Stefan C.
Scientific Poster
 

Quantitative LC-MS Screening for Illicit Drugs Using Ultrahigh Resolution Mass Analysis and Accurate...

McHale K, Sanders M.
Application Note 499
 

Quantitative Screening of 46 Illicit Drugs in Urine using Exactive Ultrahigh Resolution and Accurate...

McHale K.
Slide Presentation

Mass Spectrometry

Mass Spectrometry Workflow for Urine Screening

 
The Thermo Scientific Exactive Plus mass spectrometer with a HESI source was coupled to a Thermo Scientific Accela 1250 uHPLC system. The MS was operated in Full Scan MS mode at a resolution of 70,000 FWHM with alternating positive/negative switching and all-ion fragmentation during the entire LC run. The column eluent was diverted to waste for a specified period of time after the sample injection before being sent to the MS. The Exactive Plus™ MS was calibrated at the beginning of the day and used for the entire analysis. No lock mass or internal calibration was used.
 
Scheme-ExactivePlus-Part-RGB.png

Resources

 

Evaluation of Ultra High Resolution Mass Spectrometer in Targeted Forensic Screening Method for Urin...

Kozak M, Durez B, Lee M, Wang E, Stefan C.
Scientific Poster
 

Quantitative LC-MS Screening for Illicit Drugs Using Ultrahigh Resolution Mass Analysis and Accurate...

McHale K, Sanders M.
Application Note 499
 

Quantitative Screening of 46 Illicit Drugs in Urine using Exactive Ultrahigh Resolution and Accurate...

McHale K.
Slide Presentation
 

Evaluation of high-resolution mass spectrometry for urine toxicology screening in a pain management ...

Crews BO, Pesce AJ, et al.
J Anal Toxicol. 2012 Nov;36(9):601-7.


 

Data Analysis

Data Analysis Workflow for Urine Screening

 
Thermo Scientific ExactFinder software, which supports screening using high-resolution MS systems, was used for automated data processing and reporting. The identification method for targeted screening makes use of exact m/z, retention time and fragment ion matching.MWorkflows_DOAScreen_DA_(1).jpg


 

Resources

 

Evaluation of Ultra High Resolution Mass Spectrometer in Targeted Forensic Screening Method for Urin...

Kozak M, Durez B, Lee M, Wang E, Stefan C.
Scientific Poster
 

Quantitative LC-MS Screening for Illicit Drugs Using Ultrahigh Resolution Mass Analysis and Accurate...

McHale K, Sanders M.
Application Note 499
 

Quantitative Screening of 46 Illicit Drugs in Urine using Exactive Ultrahigh Resolution and Accurate...

McHale K.
Slide Presentation
 

Evaluation of high-resolution mass spectrometry for urine toxicology screening in a pain management ...

Crews BO, Pesce AJ, et al.
J Anal Toxicol. 2012 Nov;36(9):601-7.


 

Version history
Last update:
‎10-15-2021 11:59 AM
Updated by:
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