Table 1 Altered metabolites in drug-treated versus vehicle-treated mice.
Mass | error (ppm) | Retention factor (K) | Formula | Putative annotation MS | Acquisition mode | mz Cloud match | Major fragment ions | Treated vs vehicle |
|---|---|---|---|---|---|---|---|---|
117.0789 | 0.0 | 6.92 | C5H11NO2 | 5-Amino-pentanoic acid | HC+ | 83.40% | 69.03407 87.04449 100.0760 118.0863 | ↓ |
131.0696 | 0.9 | 0.24 (RP + /-) 8.36 (HC +) | C4H9N3O2 | Creatine | RP+ /− , HC+ | 99.60% | 87.0557 90.0553 132.0766 | ↑ |
89.0473 | − 4.2 | 0.26 | C3H7NO2 | dl-Alanine | RP− | 98% | 60.9915 71.0122 89.9865 | ↑ |
132.0789 | 2.0 | 6.51 | C6H12O3 | 5-Hydroxyhexanoic acid | RP+ | 73.80% | 69.0704 73.0652 97.0650 115.0759 | ↓ |
174.0158 | − 3.4 | 1.85 | C6H6O6 | Aconitic acid | RP− | 95.50% | 85.0279 115.0759 129.0179 | ↓ |
152.0473 | -0.2 | 5.76 | C8H8O3 | p-Hydroxyphenylacetic acid | RP− | 83.90% | 93.0330 107.0487 121.0280 151.0745 | ↓ |
137.04772 | − 0.3 | 8.34 | C7H7NO2 | Trigonelline | HC+ | 99.80% | 94.0551 110.0603 138.0549 | ↓ |
183.0896 | 0.5 | 4.46 | C9H13NO3 | Epinephrine | HC+ | 80.4% | 166.0974 140.0705 125.0471 | ↓ |
195.0896 | 0.5 | 0.31 | C10H13NO3 | n-acetyldopamine | HC+ | 71.3% | 152.0796 135.0441 | ↓ |
195.0534 | 1.5 | 6.51 | C9H9NO4 | Dopaquinone | RP+ | – | – | ↓ |
230.1055 | 0.0 | 5.91 | C13H14N2O2 | Cyclic melatonin | RP+ | – | 214.0862 158.0964 84.0813 | ↓ |
