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. Author manuscript; available in PMC: 2013 May 25.
Published in final edited form as: J Chem Inf Model. 2012 Apr 27;52(5):1222–1237. doi: 10.1021/ci300092s

Table 9.

HPLC retention, Ecom50, and molecular ion mass for m/z 225 ion in test sample MSC205s and candidate compounds

Sample ID RTa Ecom50b (M+H+)c
MSC205s 12.947 ± 0.008 2.68 ± 0.00 225.1958
4277 12.946 ± 0.000 2.67 ± 0.01 225.1953
19071309 13.480 ± 0.008 2.75 ± 0.03 225.1952
2903296 13.111 ± 0.003 1.99 ± 0.03 225.1966

MSC205s = human serum sample with m/z 225 unknown

4277 = 1,3-dicyclohexylurea

19071309 = 1,3-bis(cyclopentylmethyl)urea

2903296 = N-cyclohexyl-2-methyl-piperidine-1-carboxamide

a

Measured HPLC retention time in minutes.

b

Measured Ecom50 value in eV.

c

Molecular ion mass (for mono-protonated ion).