Table 3 Number of putative annotations of FT-ICR-MS signals using MZedDB

[M+H]1+

[M+H]1+ [M+Na]1+

[M+K]1+

Default PIPs

All PIPs

Default PIPS

*All PIPs

159.0764

3

3

8

8

[M + H]1+ m/z 159.0764:

4-methylene-L-glutamine; [M+NH4]1+ m/z 159.0764:

2-aminomuconate semialdehyde

OR Gentianaine OR 6-oxo-

1,4,5,6-tetrahydro-nicotinate

-

166.0839

0

3

4

4

[M + Na]1+ m/z 166.0839:

Proline betaine

-

172.0007

1

5

5

5

[M + H]1+ m/z 172.0005:

Phosphoglycolo-hydroxamate;

[M + K]1+ m/z 172.0007:

Aspartic acid OR 2-hydroxy-succinamate

-

206.0509

0

0

0

0

No annotation hits

No annotation hits

268.9461

0

0

0

12

No annotation hits

[M + 2K - H]1+ m/z 268.9461:

Diketogulonic acid OR 7 other metabolites