Three Candidates, Two Peaks: Addressing Conflicting Assignments of Fentanyl Protomers with DMS-UVPD

Fentanyl and its analogs, many of which share the piperidine-4-carboxamide core, consistently exhibit two distinct peaks when detected as the protonated ion on the various low-field IMS platforms (one major, one minor). These peaks, widely presumed to arise from prototropic isomers (i.e., protomers,...

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Bibliographic Details
Main Author:	Christian Ieritano (3736834) (author)
Other Authors:	Allison N. Fry (21681291) (author), James N. Dodds (6033431) (author), Erin S. Baker (1320990) (author), W. Scott Hopkins (1282116) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Neuroscience Physiology Pharmacology Infectious Diseases Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified uv absorption spectra quantum chemical calculations prior studies attributing microsolvation studies reveal field ims platforms collision cross section minor feature corresponds one minor ). e ., protomers >- protonated form >- protonated counterpart major feature arises addressing conflicting assignments >- protomers via ten fentanyl analogs amide carbonyl -< major feature one major >- protomers fentanyl protomers amide -< protonated ion carbonyl oxygen protomers deviate uvpd fentanyl amide nitrogen widely presumed various low uvpd supported two sites three candidates solvent bridge silico vertical rapid desolvation prototropic isomers protomer landscape piperidine -< kinetically trap isomers differing generally agreed gas phases electrospray ionization carboxamide core calculated ccss 7 %.
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Three Candidates, Two Peaks: Addressing Conflicting Assignments of Fentanyl Protomers with DMS-UVPD

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