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. 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 Valuesa

compound experimental RI predicted RI
a) MetFrag ranked lstb
graphic file with name nihms-1724102-t0005.jpg 677
PubChem CID: 95124718
b) MetFrag ranked 2ndb
graphic file with name nihms-1724102-t0006.jpg 672
PubChem CID: 56757764
c) MetFrag ranked 3rdb
graphic file with name nihms-1724102-t0007.jpg 725
PubChem CID: 123815691
d) MetFrag ranked 4thb
(Dihydrocapsaicm)
graphic file with name nihms-1724102-t0008.jpg 1075.2 (±0.3) 1163
PubChem CID: 107982
a

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.

b

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