Qualitative Analysis of the Components in Foods Using DART and the Quadrupole Time- of-flight Mass Spectrometer

Qualitative Analysis of Food Components Using DART and QTOF LCMS 9050

Significance of the Topic

This workflow enables rapid direct analysis of food samples without pretreatment using DART ionization coupled to high resolution QTOF mass spectrometry. It addresses the need for fast screening of flavor and quality attributes in food and beverage development and quality control.

Objectives and Study Overview

This study aimed to evaluate the combination of DART direct analysis and the LCMS 9050 QTOF mass spectrometer for qualitative profiling of compounds in chocolate. Key goals included demonstrating high mass accuracy polarity switching and structural assignment capabilities using LabSolutions Insight Explore software.

Methodology and Instrumentation

The direct analysis was performed by suspending a small piece of chocolate above the DART ion source. Ionization was achieved with helium gas. The LCMS 9050 QTOF acquired MS and MSMS data over m z 100 to 1500 in both positive and negative modes with polarity switching. Ion source and transfer line temperatures were set at 350 250 and 400 degrees Celsius. Collision energy was 35 volts with a spread of 17 volts.
Used instrumentation

• DART direct analysis ionization source from IonSense
• LCMS 9050 quadrupole time of flight mass spectrometer
• LabSolutions Insight Explore software for formula estimation and structural assignment

Main Results and Discussion

Direct analysis of chocolate detected two compounds in positive mode at m z 181.0720 and 195.0876 and three compounds in negative mode at m z 151.0396 255.2326 and 281.2482. Formula estimation yielded C7H8N4O2 C8H10N4O2 C8H8O3 C16H32O2 and C18H34O2 for the respective signals with mass errors below 1 mDa. Compound search and fragment matching narrowed the candidates to theobromine caffeine vanillin palmitic acid and oleic acid. Assign function based on online ChemSpider data enabled automatic attribution of product ions and structural assignments.

Benefits and Practical Applications

• No sample pretreatment required for solids liquids or gases
• Rapid screening of flavor or quality markers in food and beverages
• High mass accuracy enables confident formula estimation
• Automatic software workflows accelerate structural identification
• Applicable to diverse matrices in food pharmaceutical and chemical industries

Future Trends and Potential Applications

As direct analysis methods evolve future developments may include integration with high throughput screening robotics real time process monitoring and advanced chemometric data analysis. Extending the workflow to complex matrices and coupling with ion mobility separation are promising directions for wider application in quality control authentication and novel compound discovery.

Conclusion

The combination of DART ionization with the LCMS 9050 QTOF mass spectrometer provides a fast accurate and versatile platform for qualitative analysis of food components. The workflow offers direct analysis without pretreatment high mass accuracy formula estimation and automatic structural assignment using dedicated software.

References

• Junna Nakazono Tetsuo Iida Qualitative Analysis of the Components in Foods Using DART and the Quadrupole Time of Flight Mass Spectrometer Shimadzu Application News First Edition Jun 2022