TABLE 1.
Metabolites with significant changes after bestatin treatmenta
| Mass (m/z)b | RT (min)c | Formulad | Isomere | Putative metabolitef | PPMg | Fold change | P valueh |
|---|---|---|---|---|---|---|---|
| 216.1474 | 12.8 | C10H20N2O3 | 1 | Val-Val | 0.1 | 17.4 | 1.6E-05 |
| 230.1631 | 11.8 | C11H22N2O3 | 2 | Leu-Val, Ile-Val | 0.2 | 13.7 | 0.012 |
| 317.1734 | 11.4 | C17H23N3O3 | 2 | Leu-Trp, Ile-Trp | −1.8 | 12.8 | 7.5E-05 |
| 244.1787 | 11.0 | C12H24N2O3 | 4* | Leu-Leu, Ile-Ile, Ile-Leu | −0.034 | 10.7 | 0.018 |
| 254.1379 | 25.4 | C11H18N4O3 | 2* | Val-His | −0.1 | 10.3 | 0.009 |
| 134.0766 | 24.2 | C12H20N4O3 | 2 | Ile-His, His-Leu | −1.1 | 8.5 | 3.4E-04 |
| 268.1533 | 23.0 | C12H20N4O3 | 2 | Ile-His, His-Leu | −1.0 | 4.1 | 0.033 |
| 218.1266 | 15.1 | C9H18N2O4 | 5* | Leu-ser, Thr-Val, Ile-Val | −0.5 | 6.7 | 0.002 |
| 250.0986 | 14.5 | C9H18N2O4S | 1 | Met-Thr | −0.3 | 6.5 | 0.023 |
| 248.1195 | 12.8 | C10H20N2O3S | 1 | Met-Val | 0.2 | 6.4 | 1.0E-04 |
| 264.1473 | 11.6 | C14H20N2O3 | 2* | Phe-Val | −0.5 | 5.7 | 0.016 |
| 232.1423 | 13.5 | C10H20N2O4 | 3* | Leu-Thr, Ile-Thr | 0.03 | 4.9 | 0.000 |
| 269.1124 | 27.4 | C10H15N5O4 | 3* | Asn-His | −0.2 | 4.4 | 0.047 |
| 266.1267 | 13.4 | C13H18N2O4 | 1 | Phe-Thr | 0.3 | 4.2 | 0.010 |
| 278.1631 | 10.8 | C15H22N2O3 | 2 | Leu-Phe, Ile-Phe | 0.1 | 3.7 | 0.002 |
| 214.1319 | 13.0 | C10H18N2O3 | 2* | Val-Pro | 0.9 | 3.7 | 4.5E-04 |
| 286.1101 | 25.1 | C11H18N4O3S | 1 | Met-His | 0.3 | 3.4 | 0.010 |
| 228.1476 | 12.2 | C11H20N2O3 | 2 | Leu-Pro, Ile-Pro | 0.8 | 3.3 | 0.008 |
| 190.0954 | 17.0 | C7H14N2O4 | 5* | Thr-Ala | 0.4 | 3.2 | 4.9E-04 |
| 128.0585 | 27.0 | C5H8N2O2 | 3* | γ-Amino-gamma-cyanobutanoate | −0.5 | 3.2 | 4.7E-04 |
| 244.1060 | 15.3 | C10H16N2O5 | 2* | Glu-Pro | 0.1 | 3.0 | 0.003 |
| 246.1217 | 14.9 | C10H18N2O5 | 6* | Glu-Val, Leu-Asp, Ile-Asp, γ-Glu-Val, β-Asp-Leu, β-Asp-Ile | 0.4 | 3.0 | 0.024 |
| 174.1004 | 15.0 | C7H14N2O3 | 5* | Val-Gly | −0.1 | 2.9 | 0.001 |
| 286.1893 | 5.5 | C14H26N2O4 | 1 | N-Acetyl-leucyl-leucine | 0.1 | 2.7 | 0.007 |
| 260.1372 | 14.3 | C11H20N2O5 | 4 | Glu-Leu, Ile-Glu, γ-Glu-Ile, γ-Glu-Leu | −0.03 | 2.7 | 0.017 |
| 136.5901 | 26.3 | C11H23N5O3 | 1 | Val-Arg | 0.1 | 2.7 | 0.002 |
| 217.1062 | 18.9 | C8H15N3O4 | 3* | Ala-Gln | −0.3 | 2.6 | 3.8E-05 |
| 137.5796 | 28.2 | C10H21N5O4 | 1 | Thr-Arg | −0.4 | 2.6 | 0.004 |
| 220.1059 | 18.2 | C8H16N2O5 | 3* | Thr-Thr | 0.1 | 2.6 | 0.033 |
| 232.1060 | 15.5 | C9H16N2O5 | 5* | Val-Asp | 0.3 | 2.6 | 0.008 |
| 233.1011 | 18.9 | C8H15N3O5 | 4* | Gln-Ser, Thr-Asn | −0.4 | 2.4 | 1.0E-04 |
| 202.1319 | 13.1 | C9H18N2O3 | 3* | Leu-Ala, Ile-Ala | 0.6 | 2.3 | 0.018 |
| 256.1170 | 26.7 | C10H16N4O4 | 2* | Thr-His | −0.5 | 2.3 | 0.028 |
| 189.0748 | 20.5 | C6H11N3O4 | 3* | Asn-Gly | −1.0 | 2.2 | 0.009 |
| 206.0902 | 19.0 | C7H14N2O5 | 5* | Thr-Ser | −0.6 | 2.1 | 0.006 |
Metabolites with significantly different abundances in control (cc) and bestatin-treated (ct) samples are listed (fold change > 2 and P < 0.05, unpaired t test).
Mass, m/z values corrected for proton gain or loss.
RT, retention time.
Predicted formulae using m/z data with IDEOM.
Number of putative isomers matching the same molecular formula. For a given dipeptide, only one of the two possible sequences is shown.
Proposed metabolites for each ion are listed. For dipeptides, all the alternative compositions are listed. If a nonpeptide alternative identification is possible (indicated by an asterisk in the “isomer” column), those metabolites are listed in the macro-enabled IDEOM file (see File S1 [intranet.pasteur.edu.uy/publico/robello/FileS1.xlsb]).
Mass error, [(m/zobserved − m/ztheoretical)/(m/ztheoretical)]*1E+6, represents the mass error between the observed mass for each metabolite and the theoretical mass of its corresponding proposed formula.
Unpaired t test, cc versus ct.