. Author manuscript; available in PMC: 2021 Aug 20.

Published in final edited form as: Anal Chem. 2018 Oct 24;90(21):12752–12760. doi: 10.1021/acs.analchem.8b03118

Table 2.

Chemical Structures of Top Four Candidates of Dihydrocapsaicin along with Predictive Fragmenter Rankings and Predicted and Experimental RI Values^a

compound	experimental RI	predicted RI

a) MetFrag ranked l^stb
		677
PubChem CID: 95124718

b) MetFrag ranked 2^ndb
		672
PubChem CID: 56757764

c) MetFrag ranked 3^rdb
		725
PubChem CID: 123815691

d) MetFrag ranked 4^thb (Dihydrocapsaicm)
	1075.2 (±0.3)	1163
PubChem CID: 107982

Filter windows are given in Table 4 and bit key values in Table S8. In this example, 3 higher ranking candidates (based on MS/MS data only) were eliminated on the basis of RI filtering.

When ranked by MetFrag only (MS/MS ranking) using candidate set acquired from the PubChem database.