Table 1 Comparison of data fields useful for LC-MS m/z signal annotation in a selection of online databases

Origin

Chemical source

H

Synthesis reference

H, MT, Kp

Biofluid location

H

Tissue location

H, Cs

Biofluid concentrations

H

Drugs

K, P, Ch

Synthetic molecules

P, Ch

Known

SMILE

H, P, Ch, Cy, MB, Cs

INCHi

P, Ch, Cs

Molfile

K, Ch

H-bond acceptor/donor

P

Physiological charge

H, P, Ch, Cy, MB, ML, MC, MT, K, Cs, Kp

Predicted mass

H, P, Ch, Cy, MB, ML, MC, MT, K, Cs, Kp

Analytical information*

Fragmentation

H, MB, Kp

Measured mass

K, H, P, MB, MT, Kp

Retention time

ML, MB, MT

Melting point*

ML, MB, MT, Cs

LogP*

H, Cs

H20 Solubility*

H, P, Cs

Metabolite relationships

Chemical hierarchy

H, P, Cy

Metabolite pathways

K, H, Cy, MC

Reaction Information

K, Cy, MC

Enzyme Information

K, Cy, MC