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Mass spectrometry
C
Confident identification of unknown new psychoactive substances by a unique software workflow
Constant innovation in the creation of new psychoactive substances (NPS) means that new, potentially harmful substances are frequently entering the market, making it crucial to stay ahead in identification. The ability to confirm unknown chemical identities quickly and accurately is critical for law enforcement, security, and public safety. High-resolution tandem mass spectrometry (HR-MS/MS) and innovative data processing offer detailed insights into known drug targets and the detection of unexpected compounds. This study employs MetaboScape, a specialized software, for nontarget processing of HR-MS/MS data, facilitating the identification of NPS in seized powders. MetaboScape’s optimized workflow covers elemental formula calculation and structural confirmation, ensuring robust compound identification. The study showcases MetaboScape’s effectiveness in identifying Modafiendz, a fluorinated analog of the controlled substance modafinil, in a seized powder.
D
Detection of PFOS pollutants
Environmental water screenings are regularly challenged by the number and diversity of chemical and biological targets in a given sample. Traditional chromatographic separation can be insufficient to discriminate between closely related compounds or meet established detection limits. The combination of the Bruker TargetScreener LC method with trapped ion mobility spectrometry via the Bruker timsTOF Pro system enables rapid discrimination of PFOS pollutants, including isomers, with significantly improved target detection sensitivity.
E
End-group identification of structural isomeric polymers
MALDI mass spectrometry provides highly specific chemical information for polymer structural analysis, copolymer composition, complex polymer mixtures, and surface imaging, making it invaluable in various polymer analysis applications. This technique is widely recognized for the characterization of synthetic polymer samples and is used to calculate average molecular weights and identify end-groups. In this application note, polyethylene glycol methacrylate, methyl ether acrylate, and diglycidyl ether, which are structural isomers with equal oligomer masses, were identified by MALDI-CID-MS/MS. End-group analysis by MS is based on the total mass of both end-groups, but MS/MS has the advantage of being able to identify each end-group individually.
F
Fast adulteration testing of expensive food ingredients by DART-HRMS: example for truffles
Food fraud is a major issue in the food industry leading to financial losses for food processors, inflicting lasting damage in the trust of consumers and in the most severe cases even threatening public health. The combination of DART with QTOF-MS and the software package MetaboScape is a comprehensive solution for food quality control as shown in this example for black truffles. Truffles are considered a luxury product, consequently, there is a concern about adulteration, which can encompass blending authentic truffles with lower-quality alternatives or employing artificial flavorings to replicate the truffle taste. Aside of just classification, the method enables the identification of possible markers down to a detailed elucidation of the underlying molecular structures. A discrimination between the different black truffle species was achieved by unsupervised and supervised statistical models. Distinctive marker compounds were identified and annotated based on their accurate mass, isotope pattern and fragmentation pattern. Analysis of one sample is finished in 15 seconds, the chromatography-free workflow highly reduces solvent consumption and limits exposure of operators to toxic solvents.
M
Microplastic Analysis and Additive Screening using Thermal Desorption/ Pyrolysis (TDP) DART-MS
Microplastics are more often appearing as contaminants in important water sources including our oceans and drinking supply. These small particles are not a single type of contaminant but a wide variety consisting of flame retardants, plastic stabilizers, and colorants. The presented TDP-DART-HRMS method requires no sample preparation and allowed for the rapid and direct screening of plastics of known and unknown sources without the need of any chromatographic separation. Three types of plastics were evaluated: polyethylene terephthalate (PET), polypropylene (PP), and low-density polyethylene (LDPE) from various sources. Additionally, an unknown plastic was analyzed. The unique combination of thermal desorption, direct ionization, high-resolution mass spectrometry and sophisticated postprocessing software for statistics and compound identification resulted in a improved detection and characterization of these concerning contaminants. The resulting high-resolution MS and MS/MS data was quickly processed and used to match against existing libraries with successful identification of the components that were present in the unknown sample.
Q
Quantitation of PFAS in Water by LC-HR-QTOF MS/MS
Per- and polyfluorinated alkyl substances (PFAS) are a diverse group of extensively used industrial chemicals. They are classified as persistent pollutants, with known environmental accumulation and global circulation. Due to their suspected toxicity, they are a growing threat to both humans and wildlife, and thus their analysis is an increasingly important task for analytical chemists. In this application a method of quantification of PFAS in water using a time-of-flight (QTOF) mass spectrometer is presented. In addition to the rapid, automated, and confident detection of expected and targeted PFAS compounds, analysis via this high resolution QTOF system offers the unique potential to detect unexpected or novel PFAS via retrospective reviewing of data sets. An unlimited number of compounds may be targeted in each run, and processing methods may be easily extended to include new PFAS compounds, providing flexibility for current and future regulatory criteria.
- AppNote LCMS-207_PFAS-impact
1615 kB
R
Rapid, Chromatography-Free Quantitative Workflow of the Potent Sedative Xylazine by DART-MS Analysis
Xylazine is a synthetic compound that has escalated concern within United States health and law enforcement agencies due to its increased use as an adulterant in the illicit street drug fentanyl. Numbers of opioid overdoses continue to be significant and the detection of xylazine as an adulterant in illicit drugs is increasing each year. Thus, interest to be able to measure this drug rapidly and effectively in mixed lab samples is escalating. A technique utilizing a chromatography-free workflow by Direct Analysis in Real Time ionization coupled with mass spectrometry (DART-MS) offers simple, quick identification of xylazine. For this study, a mixture containing xylazine, fentanyl, and chlorpromazine spiked into drug-free urine was used to demonstrate the effectiveness of DART-MS. The linear responses of the drugs with respect to the QC samples and across a large detection range ensure that this chromatography-free workflow will be able to detect samples at referenced levels. The ability to conduct rapid analysis of such drugs allows for quicker and more confident treatment decisions to overdose victims, who may not fully respond to current overdose treatments.
T
TargetScreener 4D workflow: Providing solutions in environmental monitoring studies
Thousands of chemicals originating from anthropogenic sources are released daily into the environment. Therefore a comprehensive and systematic environmental monitoring is necessary for the establishment of effective mitigation measures for contaminants with persistent bioaccumulative and toxic characteristics (PBT). In this study, a CCS-aware database was etablished, containing LC-ESI-TIMS-HRMS data of more than 1,000 environmental contaminants, typically found in environmental matrices. The included compounds belonged to several classes, such as pharmaceuticals, personal care products, drugs of abuse, pesticides, as well as their transformation products. As test samples, different environmental matrices were utilized, representing the challenge and needed performance for a comprehensive screening approach. Trapped Ion Mobility Spectrometry (TIMS) coupled to High Resolution Mass Spectrometry (HRMS) were used to enhance the reliable identification of contaminants.
U
Ultra-fast chromatography-free analysis of carbohydrates for food
A quantitative method was developed for the direct infusion of samples for the analysis of di-, tri- and malto-saccharides (length of 4–10 monomers) that could be accomplished in one minute. A rapid and a simple method for the analysis of sugar which is applicable across diverse types of food matrices could be useful to the food industry in tackling the large number of the analysis required in various applications including nutritional labeling and also in reducing the extensive time currently required to complete this analysis.