Building a Collision Cross-Section Library of Pharmaceutical Drugs Using the Vion IMS QTof Platform

27 Nov 2017

Ion mobility separates ions according to their size and shape, and reports the separation as either the drift time or the collision cross-section (CCS). This application note explores the ion mobility utility of the Waters Vion MS and SYNAPT platforms for CSS analysis of pharmaceuticals.

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UNIFI Scientific Information System
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Waters UNIFI Scientific Information System is the first software platform to merge LC and high performance MS data (both quadrupole and time-of-flight) into a single solution that encompasses data acquisition, processing, visualization, reporting, and configurable compliance tools within a networked laboratory environment.
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Vion IMS QTof
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Vion IMS QTof is a high resolution QTof mass spectrometer that delivers the selectivity of ion mobility to every scientist, for every analysis. Does high resolution, accurate mass data always lead to the correct answer first time? Avoid additional confirmatory experiments by utilizing the selectivity of ion mobility. Featuring new geometry and including XS Ion Optics and the QuanTof2 detection system, the Vion IMS QTof has the sensitivity and dynamic range to make ion mobility quantitative and routinely usable, enabling: Easier data interpretation as ion mobility cleans up and simplifies every spectrum Confident identification and quantification of analytes Faster method development and higher sample throughput Greater selectivity than conventional MS/MS with HDMSE With Vion IMS QTof you can use the selectivity of ion mobility to quickly refine spectra and discount chromatographically co-eluting compounds and background interferences. Enabling you to characterize your compounds with confidence. The ability to gather and process CCS data for every ion gives you more confidence in your data than ever before. Vion IMS QTof is driven by UNIFI scientific information system to deliver the most comprehensive analytical workflow, enabling you to target, identify, and review results in a single software platform. Make more informed decisions, faster. CCS provides chromatographic retention time independent data points, enabling confident identification of your analytes and reducing the risk of false positives and false negatives. Even during initial sample analysis, without any retention time knowledge, you can use theoretical exact mass and CCS library values to identify unknown and unexpected components. Applications: Screening - Meeting legislative and regulatory demands requires the utmost confidence in your data. UNIFI informatics workflows integrate the value of CCS, reducing false positives and false negatives driving laboratory efficiency. Pharma - The combination of UNIFI and Vion IMS QTof brings ion mobility to your drug discovery experiments while maintaing ease and efficiency you need for your routine Met ID processes. Omics - A recurring challenge for omics studies is the identification and structural elucidation of metabolites, lipids, and peptides of interest. Incorporating Vion IMS QTof into your workflow gives you not only CSS data from every component, but also increase analytical space and resolution.
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SYNAPT G2-Si MS
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Transform your lab's discovery capability with the SYNAPT G2-Si MS. Information. Informatics. Impact. SYNAPT enables extensive characterization of complex mixtures and molecules with uncompromising qualitative and quantitative performance, streamlined workflows and unparalleled platform versatility. With the SYNAPT G2-Si you get ultimate UPLC/MS/MS performance, powerful data independent & data dependant solutions, CID and ETD fragmentation capabilities, and a wide range of experimental options.
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MALDI SYNAPT G2-Si High Definition Mass Spectrometry
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Redefining Resolution - Resolution in 3 Dimensions. MALDI SYNAPT G2-Si is a uniquely powerful and versatile MS platform. It's the only way to combine multiple dimensions of separation for analysis of complex samples, from imaging to biological research to chemical materials characterization. The MALDI SYNAPT G2-Si gives you high performance, accurate mass MALDI MS/MS, superior post-ionization separation with T-Wave IMS, High Definition Imaging (HDI) MALDI workflows, versatile experimental options, and the ultimate UPLC/MS/MS performance.
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SYNAPT G2-Si HDMS
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The Waters SYNAPT G2-Si High Definition Mass Spectrometry provides complete characterization of complex mixtures and molecules with unique levels of MS performance, industry leading informatics and unparalleled platform versatility.Through high-efficiency T-Wave™ ion mobility you can get superior separation, enhance the peak capacity, specificity and sensitivity of your analysis and transform your targeted and untargeted workflows. Ultimate UPLC/MS/MS performance, data independent and data dependant T-Wave IMS solution, CID and ETD fragmentation capabilities and a wide range of experimental options. This system gives you additional dimension of separation, based on molecular size and shape. It delivers a third dimension to your analysis, proven to transform your analytical perspective whatever the application.
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ACQUITY UPLC® I-Class PLUS System
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The most powerful solution to the most critical need in separation science today.
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LC-MSIon Mobility Spectrometry

Vion IMS QTof

Waters

Vion IMS QTof is a high resolution QTof mass spectrometer that delivers the selectivity of ion mobility to every scientist, for every analysis. Does high resolution, accurate mass data always lead to the correct answer first time? Avoid additional confirmatory experiments by utilizing the selectivity of ion mobility. Featuring new geometry and including XS Ion Optics and the QuanTof2 detection system, the Vion IMS QTof has the sensitivity and dynamic range to make ion mobility quantitative and routinely usable, enabling: Easier data interpretation as ion mobility cleans up and simplifies every spectrum Confident identification and quantification of analytes Faster method development and higher sample throughput Greater selectivity than conventional MS/MS with HDMSE With Vion IMS QTof you can use the selectivity of ion mobility to quickly refine spectra and discount chromatographically co-eluting compounds and background interferences. Enabling you to characterize your compounds with confidence. The ability to gather and process CCS data for every ion gives you more confidence in your data than ever before. Vion IMS QTof is driven by UNIFI scientific information system to deliver the most comprehensive analytical workflow, enabling you to target, identify, and review results in a single software platform. Make more informed decisions, faster. CCS provides chromatographic retention time independent data points, enabling confident identification of your analytes and reducing the risk of false positives and false negatives. Even during initial sample analysis, without any retention time knowledge, you can use theoretical exact mass and CCS library values to identify unknown and unexpected components. Applications: Screening - Meeting legislative and regulatory demands requires the utmost confidence in your data. UNIFI informatics workflows integrate the value of CCS, reducing false positives and false negatives driving laboratory efficiency. Pharma - The combination of UNIFI and Vion IMS QTof brings ion mobility to your drug discovery experiments while maintaing ease and efficiency you need for your routine Met ID processes. Omics - A recurring challenge for omics studies is the identification and structural elucidation of metabolites, lipids, and peptides of interest. Incorporating Vion IMS QTof into your workflow gives you not only CSS data from every component, but also increase analytical space and resolution.

(6)

Building a Collision Cross-Section Library of Pharmaceutical Drugs Using the Vion IMS QTof Platform

Related products

UNIFI Scientific Information System

Vion IMS QTof

SYNAPT G2-Si MS

MALDI SYNAPT G2-Si High Definition Mass Spectrometry

SYNAPT G2-Si HDMS

ACQUITY UPLC® I-Class PLUS System

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UNIFI Scientific Information System

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MALDI SYNAPT G2-Si High Definition Mass Spectrometry

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ACQUITY UPLC® I-Class PLUS System