UPLC-QTOF coupling enables the identification and quantification of organic compounds in complex mixtures, thanks to rapid chromatographic separation and precise mass measurement, which provides the molecular formula of the detected species, whether known or unknown.
The Instrument
X500B QTOF (Sciex) high-resolution quadrupole-time-of-flight mass spectrometer, coupled with an ExionLC UPLC chromatographic system for liquid-phase separation prior to ionization.
The instrument enables simultaneous exact-mass acquisition of all ions in the spectrum, in both MS and MS/MS modes, allowing for both the identification of targeted compounds and the non-targeted screening of unknown species within complex samples.
The electrospray ionization (ESI) source, which can be used in both positive and negative modes, is suitable for a wide range of polar to semi-polar organic compounds. System control and data processing are managed using SCIEX OS software.
Available scanning modes :
Control via SCIEX OS allows for the combination of multiple acquisition modes within a single method, depending on the analytical objective :
● TOF-MS : comprehensive scanning in high-resolution MS mode, for the detection and quantification of all ionizable species present in the sample.
● MRM-HR (Multiple Reaction Monitoring High Resolution) : targeted monitoring of precursor/fragment transitions at high resolution, offering specificity and quantification comparable to a triple-quadrupole MRM mode, while maintaining the mass accuracy of TOF.
● IDA (Information Dependent Acquisition) : MS/MS acquisition automatically triggered on the most intense ions detected by TOF-MS, useful for the structural identification of compounds of interest or unknown compounds.
● SWATH® (Sequential Window Acquisition of All Theoretical fragment ion spectra) : a non-targeted, comprehensive MS/MS acquisition using sequential m/z windows, which preserves fragmentation information for all detectable compounds in the sample—particularly well-suited for retrospective screening and non-targeted analysis of complex mixtures.
Key features :
● Exact mass measurement and determination of molecular formula, including for unknown compounds or those not listed in spectral databases
● Simultaneous MS and MS/MS acquisition across the entire spectrum, with no loss of resolution even at high scan speeds
● Coupling with UPLC for rapid separation and improved chromatographic resolution of complex mixtures
● Sensitivity suitable for detecting trace species (on the order of ppb/ppt depending on the molecules)
Limitations :
● Analysis limited to compounds that are extractable and ionizable by ESI (polar to semi-polar compounds)
● Requires sample preparation (extraction, filtration) compatible with liquid-phase injection
Staff in Charge
Pierre-edouard danjou
Technical and Scientific Director
Tel : 03 28 65 82 57
danjou@univ-littoral.fr
Expertise
● Targeted quantification of known compounds, including those present in trace amounts, using exact mass measurement (MRM-HR).
● Untargeted identification of unknown compounds in complex mixtures (secondary organic aerosols, environmental matrices).
● Determination of molecular formula via exact mass measurement, to support the characterization of new molecules resulting from organic and supramolecular synthesis.
● Chromatographic separation (UPLC) of complex mixtures prior to MS/MS analysis.
Research Topics
● Analysis of unknown compounds in secondary organic aerosols (SOA) and complex atmospheric matrices using exact mass measurement. (In collaboration with the LPCA laboratory)
Ka Prasanna Kumar, Saba Shariati, Anais Lostier, Sandy Solaiman, Hui Chen, Alexandre Tomas, Nicolas Houzel, Pierre-Edouard Danjou, Cécile Coeur, Elham Fini, Manolis N. Romanias, Laboratory Investigation of Asphalt-Emitted VOCs: Oxidation, Ultrafine Particle Formation, and Urban Air Quality Implications, Journal of Hazardous Materials, 2026, 509, 141713. https://doi.org/10.1016/j.jhazmat.2026.141713- Confirmation of the structure of macrocyclic receptors (calix[4]pyrroles) developed for the complexation of species of environmental interest (uranyl, radionuclides).
- Confirmation of liquid crystal structures for applications in organic electronics. (in collaboration with the UDSMM laboratory)
Sara Karnib, Rana Baydoun, Wissam Zaidan, Nancy AlHaddad, Omar El Samad, Bilal Nsouli, Francine Cazier-Dennin, Pierre-Edouard Danjou, Synthesis and Uranyl(VI) Extraction Performance of a Calix[4]pyrrole–Tetrahydroxamic Acid Receptor, Beilstein J. Org. Chem., 2026, 22, 486–494. https://doi.org/10.3762/bjoc.22.36
Services
Access to the Unit’s X500B QTOF spectrometer is available to public and private research laboratories, as well as scientific collaborations. Services are billed by the hour and offer a wide range of options depending on your needs :
● Request for one-time or regular (or contract-based) analyses to be performed by the person in charge of the platform.
● Request for machine time for data acquisition.
● Collaboration Agreement on an Industrial Topic.
● Scientific Collaboration Agreement with Public Research Laboratories.
For any requests regarding services or collaboration agreements, please contact the staff in charge (danjou@univ-littoral.fr)