Travelling Wave Ion Mobility-Derived Collision Cross Section for Mycotoxins: Investigating Interlaboratory and Interplatform Reproducibility.

Laura Righetti,Nicola Dreolin,Mike McCullagh,Gitte Barknowitz,Juan V. Sancho,Alberto Celma,Chiara Dall’Asta

doi:10.1021/acs.jafc.0c04498

Abstract

Parent and modified mycotoxin analysis remains a challenge because of their chemical diversity, the presence of isomeric forms, and the lack of analytical standards. The creation and application of a collision cross section (CCS) database for mycotoxins may bring new opportunities to overcome these analytical challenges. However, it is still an open question whether common CCS databases can be used independently from the instrument type and ion mobility mass spectrometry (IM-MS) technologies, which utilize different methodologies for determining the gas-phase mobility. Here, we demonstrated the reproducibility of CCS measurements for mycotoxins in an interlaboratory study (average RSD 0.14% ± 0.079) and across different traveling wave IM-MS (TWIMS) systems commercially available (ΔCCS% < 2). The separation in the drift time dimension of critical pairs of isomers for modified mycotoxins was also achieved. In addition, the comparison of measured and predicted CCS values, including regulated and emerging mycotoxins, was addressed.

Highlights

Over the past decade, the hyphenation of ion mobility spectrometry (IMS) with high-resolution mass spectrometry (HRMS) has risen as a powerful technique for the separation, identification, and structural elucidation of analytes across diverse fields of science
Results from the two Vion instruments demonstrated high precision for the TWCCSN2 measurements, showing an overall average interlaboratory relative standard deviation (RSD) of 0.25 ± 0.17% for instruments located in two different laboratories
All the TWCCSN2 values for the ions detected by Vion#1 and Vion #2 were within the currently accepted error threshold of ±2.0%

Summary

■ INTRODUCTION

The hyphenation of ion mobility spectrometry (IMS) with high-resolution mass spectrometry (HRMS) has risen as a powerful technique for the separation, identification, and structural elucidation of analytes across diverse fields of science. The challenge is to demonstrate whether common CCS databases can be used independently from the instrument type and IMS technologies, which utilize different methodologies for determining the gas-phase mobility. TWCCSN2 values were determined employing three commercial TWIM-MS instruments: two Vion IMS quadrupole time-of-flight (QTOF) (resolution ∼20 Ω/ΔΩ fwhm) located in two different laboratories and one Synapt G2-Si (resolution ∼40 Ω/ΔΩ fwhm). Data were acquired on an ACQUITY UPLC I-Class system coupled to an ion mobility mass spectrometer Vion IMS QTOF operating in the electrospray mode (ESI+/−). Data were acquired on an ACQUITY UPLC I-Class system coupled to an ion mobility mass spectrometer Vion IMS QTOF, (Waters, UK) in the electrospray mode (ESI+/−). −theHp]r−edaidcdteudctCs,CthSefoSrM[MILE+SHst]r+i,n[gMof+eNacah]+m, [yMcot+oxNinHw4]a+s, imported to both web interfaces, AllCCS Predictor and CCSbase

■ RESULTS AND DISCUSSION

■ ACKNOWLEDGMENTS

■ REFERENCES