A collision cross section and exact ion mass database of the formulation constituents polyethylene glycol 400 and polysorbate 80

We present an exact ion mass and collision cross section (CCS) database of individual monomers of the formulation constituents polyethylene glycol (PEG) 400 and polysorbate (PS) 80. Analyte drift times were measured with a traveling wave ion mobility spectrometry (TWIMS) quadrupole time-of-flight high resolution mass spectrometer (QTOF-HRMS) using nitrogen as the ion mobility drift gas. Compound-specific CCS Omega(N2) and Omega(He) were derived using polyalanine oligomers and acetaminophen as mobility calibrants. The obtained TWIMS CCS data showed high robustness in intra-day, inter-day, inter-biological matrix and inter-TWIMS instrument comparisons. In contrast, when compared to drift time ion mobility spectrometry (DTIMS) CCS data, a slight but consistent shift of TWIMS CCS to lower Omega values was observed. Exact ion masses and CCS being specific molecular descriptors facilitate reliable compound identification because they do not depend on chromatographic or other experimental conditions and sample material. Applied to in vivo metabolite identification studies, the presented data allow for rapid identification of drug formulation constituents and hence reduction of the number of false positive hits during control comparison based data analysis.