TABLE 5.
Metabolites | Retention time | m/z | Quasi-molecular ion | Formula | Fold changea | P-valueb | VIPc | Pathway |
L-Arginine | 0.5462 | 285.09477 | M + K | C9H18N4O4 | 1.70 | 0.011 | 3.08 | Arginine and proline metabolism |
L-Glutamate 5-semialdehyde | 0.5747667 | 154.0483 | M + Na | C5H9NO3 | 1.68 | 0.023 | 2.93 | |
L-Leucine | 1.4784167 | 132.10267 | M + H | C6H13NO2 | 0.76 | 0.043 | 2.36 | Valine, leucine, and isoleucine degradation |
Piperideine | 0.4826167 | 84.08092 | M + H | C5H9N | 0.56 | 0.007 | 3.05 | Tropane, piperidine, and pyridine alkaloid biosynthesis |
Hypoxanthine | 1.05125 | 137.04652 | M + H | C5H4N4O | 0.45 | 0.043 | 2.35 | Purine metabolism |
Homomethionine | 0.5761667 | 198.03702 | M + Cl | C6H13NO2S | 1.80 | 0.007 | 2.57 | Glucosinolate biosynthesis |
7-Dehydrocholesterol | 10.149967 | 367.33758 | M + H-H2O | C27H44O | 1.83 | 0.015 | 3.53 | Steroid biosynthesis |
4Alpha-methylzymosterol-4-carboxylate | 10.149967 | 425.34433 | M + H-H2O | C29H46O3 | 1.66 | 0.015 | 3.17 | |
Zymosterol | 10.2214 | 385.34834 | M + H | C27H44O | 1.18 | 0.043 | 1.55 | |
(25R)-3-oxocholest-4-en-26-oate | 8.7412667 | 397.31077 | M + H-H2O | C27H42O3 | 3.61 | 0.023 | 4.19 | Steroid degradation |
7Alpha-hydroxy-3-oxo-4-cholestenoate | 8.1583333 | 431.31674 | M + H | C27H42O4 | 2.94 | 0.029 | 5.18 | Primary bile acid biosynthesis |
7Alpha-hydroxycholest-4-en-3-one | 9.6449167 | 439.32085 | M + H, M + K, M + Na | C27H44O2 | 1.26 | 0.029 | 2.20 | |
Cortol | 10.755033 | 391.24835 | M + Na | C21H36O5 | 0.80 | 0.043 | 1.67 | Steroid hormone biosynthesis |
Sphingosine 1-phosphate | 8.4426667 | 380.25699 | M + H, M + Na, M + H-H2O | C18H38NO5P | 0.78 | 0.0005 | 2.18 | Sphingolipid metabolism |
Sphinganine 1-phosphate | 8.6205333 | 382.27338 | M + H | C18H40NO5P | 0.87 | 0.015 | 1.48 | |
Delta-tocotrienol | 8.7412667 | 397.31077 | M + H | C27H40O2 | 3.61 | 0.023 | 4.19 | Ubiquinone and other terpenoid-quinone biosynthesis |
Alpha-tocopherol | 10.149967 | 448.41767 | M + NH4 | C29H50O2 | 2.50 | 0.019 | 4.89 | |
Vitamin K1 epoxide | 10.72645 | 467.35299 | M + H | C31H46O3 | 1.24 | 0.019 | 2.08 | |
dl-Alpha-tocopherol nicotinate | 9.6449167 | 536.40842 | M + H, M + NH4 | C35H53NO3 | 1.21 | 0.043 | 1.53 | Vitamin digestion and absorption |
Riboflavin | 9.0477167 | 399.12519 | M + Na | C17H20N4O6 | 1.14 | 0.029 | 1.41 | Riboflavin metabolism |
Pyridoxamine | 0.4969 | 191.07807 | M + Na | C8H12N2O2 | 0.63 | 0.015 | 2.72 | Vitamin B6 metabolism |
Ascorbate | 0.6604833 | 159.02885 | M + H-H2O | C6H8O6 | 0.64 | 0.029 | 1.98 | Biosynthesis of phosphotransferase system (PTS) |
(S)-4-hydroxymandelate | 0.9397667 | 203.01312 | M + Cl | C8H8O4 | 0.54 | 0.043 | 2.68 | Monobactam biosynthesis |
N1-acetyl-tabtoxinine-beta-lactam | 0.5747667 | 248.12484 | M + NH4 | C9H14N2O5 | 0.28 | 0.007 | 4.17 | |
10-Deoxymethynolide | 5.8888333 | 314.23462 | M + NH4 | C17H28O4 | 0.18 | 0.002 | 5.73 | Biosynthesis of 12-, 14-, and 16-membered macrolides |
6-Deoxyerythronolide B | 4.2386833 | 425.22779 | M + K | C21H38O6 | 0.07 | 0.002 | 4.39 | |
6’-Oxo-G418 | 3.6479167 | 517.24607 | M + Na | C20H38N4O10 | 0.48 | 0.023 | 3.33 | Biosynthesis of antibiotics |
4-Ketocyclophosphamide | 5.5045167 | 296.99203 | M + Na | C7H13Cl2N2O3P | 1.81 | 0.007 | 1.82 | Drug metabolism—cytochrome P450 |
Taxa-4(20),11(12)-dien-5alpha-acetoxy-10beta-ol | 7.667566667 | 329.2500459 | M + H-H2O | C22H34O3 | 2.18 | 0.015 | 3.63 | Biosynthesis of secondary metabolites |
O-methylandrocymbine | 0.617633333 | 403.2199726 | M + NH4 | C22H27NO5 | 1.60 | 0.043 | 2.94 | |
Deoxyloganin | 8.947716667 | 357.1533463 | M + H-H2O | C17H26O9 | 1.40 | 0.009 | 2.45 | |
Terpendole K | 8.379083333 | 500.2800663 | M + H-H2O | C32H39NO5 | 1.35 | 0.043 | 2.36 | |
(4R)-Carvone | 8.6491 | 133.1018374 | M + H-H2O | C10H14O | 0.44 | 0.002 | 3.03 | |
6-Oxocineole | 0.603333333 | 191.1047494 | M + Na | C10H16O2 | 0.73 | 0.023 | 2.25 | |
1D-myo-inositol 1,3,4,5-tetrakisphosphate | 0.525466667 | 482.9294166 | M + H-H2O | C6H16O18P4 | 1.77 | 0.001 | 3.69 | Inositol phosphate metabolism |
Phytic acid | 0.525466667 | 642.8625113 | M + H-H2O | C6H18O24P6 | 1.19 | 0.019 | 1.71 | |
(Z)-3-Ureidoacrylate | 0.88765 | 113.0336012 | M + H-H2O | C4H6N2O3 | 0.67 | 0.029 | 2.68 | Pyrimidine metabolism |
Uridine | 1.4098 | 243.0614018 | M-H | C9H12N2O6 | 0.30 | 0.003 | 3.79 | |
dUMP | 0.939766667 | 307.0337737 | M-H | C9H13N2O8P | 0.45 | 0.015 | 2.86 |
aFold change in the S. Pullorum challenged group supplemented with organic acids in drinking water compared with the challenged control. bVIP (variable importance in the projection) values were obtained from PLS-DA models. cP-values were calculated from Kruskal–Wallis test.