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Analysis of QCEIMS trajectories for xanthine marking multiple dissociation pathways (a–d) to lose isocyanic- or cyanic acid (HNCO/NCOH, 43 u, noted by pink circles). Note: none of the trajectories predicted the direct neutral loss of 43 u from the molecular ion to yield m/z 109. Mass spectrum insert: Top: QCEIMS, bottom: experimental spectrum.
