To calculate the MS of FLU, augmented Born-Oppenheimer molecular dynamics (aBOMD) simulations of the fragmentation of FLU were done using the DissMD script from the PyRAMD software. The algorithm was based on the QCEIMS idea, and the modifications are described in detail in Refs. 18,55. The forces for aBOMD were computed with the xTB software at the semiempirical GFN2-xTB level of theory that was shown to be suitable for the fragmentation pattern predictions. To emulate the high-energy excitation regime, the excitation energy was represented as n • hν, where n is the number of photons, and hν is the photon energy, which was taken to be 1.5 eV (corresponding to a wavelength of 810 nm). The parameter n was sampled from the Poisson distribution with a mean number of photons ⟨n⟩ = 40, and the result was adjusted to fit in the interval of 6 ≤ n ≤ 100 by setting the outlier n value to the closest value of n = 6 or n = 100.