Q&A: High resolution mass spectrometry service

Q&A: High resolution mass spectrometry service

Our customers are drawn from a wide variety of industries, including pharmaceutical and food packaging. This latest technology enables us to provide customers with more information on their samples than ever before.

Why has Smithers invested in a Waters Vion HPLC - IMS Q-Tof ?

Smithers wants to offer its customers the latest cutting-edge technology for targeted and non-targeted screening analysis and structural elucidation. The Vion is one of the most recent instruments developed by leading mass spectrometer manufacturer, Waters. It offers features which facilitate high confidence structural assignments, including:

  • High mass resolution (50,000) and excellent mass accuracy (<2ppm), allowing the mass of a molecule to be determined accurately to four decimal places. This results in high confidence library matches and enables molecular formulae to be proposed for unknowns.
  • Molecular mass and mass spectral fragmentation information in the same analysis (MSE).
  • Additional compound-specific information in the form of the molecule’s Collision Cross Section (CCS), obtained using Ion Mobility Spectrometry, which separates molecules on the basis of their three-dimensional structure.

What can Smithers' high resolution accurate mass spectrometry (HRAMS) service offer?

Smithers now offers both LC-HRAMS screening and bespoke structural elucidation services. These include:

  • Determining accurate mass allowing proposal of elemental formulae.
  • Fragmentation of the ionised molecule to give possible structural information.
  • Obtaining molecule-specific CCS data which may allow differentiation of isomers.
  • Access to a large in-house library which provides high confidence assignments by matching:
    • Accurate mass of the molecule
    • Mass spectral fragmentation
    • CCS value
    • Chromatographic retention time 
  • Semi-quantitation of compounds which are present in our in-house library using an empirical response factor relative to an internal standard.
  • Ability to compare mass spectra obtained with those in over a hundred external mass spectral libraries.

What does it mean for Smithers’ mass spectrometry moving forward?

LC-HRAMS has revolutionized mass spectrometry within Smithers. It has led to high certainty in library matches and also enabled elemental formula to be proposed for the majority of unknown compounds. What this means for the customer is that when we provide screening analysis using LC-MS there are significantly fewer instances where we are unable to provide identification or any other qualitative information about the substances we detected.

Find out more about our chromatography and spectrometry test capabilties at Smithers.