Predicting in silico electron ionization mass spectra using quantum chemistry

Table 1 Mass spectral similarities of QCEIMS simulations against experimental spectra for select compounds

Name	InChIKey (short)^a	M.W.^b	RBN	PHI	Dot	Cos
2,4-Dimethyl-oxetane	KPPWZEMUMPFHEX	86.07	2	2.64	414	729
2-Nonene	IICQZTQZQSBHBY	126.27	5	7.52	789	762
2-Propynyloxy benzene	AIQRJSXKXVZCJO	132.06	0	1.17	379	426
Furan	YLQBMQCUIZJEEH	68.08	0	0.55	988	806
1,8-Nonadiene	VJHGSLHHMIELQD	124.25	6	7.05	163	713
Adamantane	ORILYTVJVMAKLC	136.13	0	1.18	883	678

^aFirst 14-characters of full InChIKey
^bM.W. is the molecular weight in Daltons (Da); RBN (rotatable bond number) and PHI (Kier flexibility index) are rigidity descriptors and Dot and Cos are mass spectral similarity scores

ISSN: 1758-2946