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Accurate Quantitation of Complex Labeled Compounds by LC/MS

publication date: Jul 20, 2021
author/source: Cerno Bioscience


Cerno Bioscience, in collaboration with XenoBiotic Labs*, has recently published an article in the peer reviewed journal "Rapid Communications in Mass Spectrometry" which demonstrates reliable and accurate quantitation of both cold and hot labeled compounds down to 0.5%. 

This robust method was tested on both simple and complex systems containing as many as 6 separate labeling sites and is capable of quantifying from 0 to 6 labels corresponding to a complex mixture of 7 differently labeled species.  In addition, the method is not affected by the presence of hetero atoms such as Cl, S or Br which can dramatically degrade the quantitative performance of other MS methods.  The test compounds were small molecule pharmaceuticals but the method is applicable to metabolic flux, HDX, and quantitative proteomics.

Remarkably, the analysis performed best on conventional quadrupole instruments due to their Spectral Accuracy making it simple and affordable.  The analysis was performed using the standard tools available in Cerno's MassWorks™ Version 6 software and can utilize data from most  MS vendors including Agilent, Bruker, Shimadzu, Thermo, Waters and others. You can read this full article online free of charge.

If you are interested in this new method or seeing how Cerno technologies can improve your MS results, please contact us (below) and we would be glad to discuss your application and provide a free evaluation using data from your laboratory!


MassWorks V6.0 Features

Perform accurate mass elemental composition determination on your existing unit mass resolution GC/MS or LC/MS system using our patented CLIPS formula search.
Use Spectral Accuracy to dramatically improve the results for both high and low resolution instruments from quadrupole to TOF to Orbitrap to FT-ICR!
Quantitatively analyze unresolved mixtures of labeled isotopes, biological modifications (deamidation, deamination, oxidation) and unresolved ions from any mass spectrometer
Accurate fine isotope analysis for ultra HiRes (R>200,000) Orbitrap or FT-ICR MS

Other products from Cerno
GC/ID for Improved Compound ID

GC/ID is a fully automated data processing software that enables dramatic improvements for GC/MS qualitative analysis. By incorporating Cerno's proven TrueCal™ calibration technology for accurate mass formula ID along with conventional library search (supporting all NIST, Wiley, and user libraries), a significant improvement in compound ID certainty is achieved on single quad GC/MS systems (YES!  Accurate mass on a conventional single quad!). GC/ID also provides, for the first time, an entirely automated method of quantitatively utilizing the many hundreds of thousands of retention index (RI) values available in commercial libraries to provide yet a third orthogonal metric for compound ID. The latest Version 2.0 also includes a greatly enhanced and superior approach to identify and deconvolve mixtures and the background of co-eluting peaks to minimize the misidentification of compounds in complex samples.
GC/ID Features

  • Accurate Mass Formula ID with Spectral Accuracy
  • Formula ID for Intact Molecules and Fragments
  • Retention Index Match using Commercial or User RI
  • MS Library Search including Accurate Mass Library Search
  • Auto-Mixture/Background Deconvolution of Co-eluting Peaks
  • Fully Automatic Run Processing and Report Generation


Mass Spec Libraries

Upgrading your MS Libraries is one of the most cost effective ways to improve your ability to accurately identify unknown compounds by GC/MS. It is likely you are running older versions of either the NIST or Wiley libraries on your GC/MS systems and missing out on the extended compound coverage and quality enhancements in the latest NIST20 and Wiley 12th edition.  Or, if you are currently using the NIST library, consider nearly doubling your collection by adding in the Wiley 12th or opt for one of the Wiley specialty libraries.  Imagine having almost 1 million unique compounds and structures at your fingertips!
Cerno Bioscience is an official distributor of both the NIST and Wiley MS libraries making us the one-stop-shop for all your MS library needs.  Cerno has great prices and quick delivery of MS libraries in most formats for any MS system from any vendor. Cerno also offers the most powerful and fully automated software, GC/ID, for performing unknown compound ID, the perfect companion to your new or updated libraries.
New NIST20

The new NIST 2020 collection (NIST20) contains the largest increase in new compounds EVER!  With over 300,000 EI and 31,000 tandem MS unique compounds, NIST has updated the library with many compounds of analytical relevance including thousands of Flavors and Fragrances, Metabolites, Drugs, Forensics, and more.  In addition, NIST has developed a very accurate retention time index estimator based on an artificial intelligence model providing accurate RI data for all compounds, perfect for high confidence ID, especially when used in conjunction with GC/ID.
Wiley Registry 12 and Special Collections

The Wiley registry 12 boasts the largest single MS database with over 840,000 unique compounds and 1 million structures, an increase of 70,000 compounds over the previous version.  In addition, Wiley offers a large collection of affordable specialty libraries including Designer Drugs, Flavor and Fragrances, Pesticides, and many more.

Visit our website for more detailed information or contact us today to discuss your needs and receive a quote for the solution that works best for you!
* XenoBiotic Lab is now part of WuXi AppTec


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