Table 2.
Potential metabolites selected and identified in rats urine and plasma by UPLC-Q-TOF-MS/MS.
| No. | tR(min) | m/z | VIP value | Mass accuracya (ppm) | MS/MS | Metabolites | Source |
|---|---|---|---|---|---|---|---|
| PM1 | 8.23 | 528.3094 | 22.13 | −0.38 | 387.3 [M-H-C2H8NO4P]− 271.2 [M-H-C7H16NO7P]− |
lysoPE(22:4/0:0) | plasma |
| PM2 | 6.29 | 407.2803 | 18.44 | 0 | 251.1 [M-H-C9H16O2]− | trihydroxycholan-24-oic acid | plasma |
| PM3 | 13.82 | 508.3417 | 17.41 | 1.6 | 326.2 [M-H-C5H13NO4P]− 282.3 [M-H-C7H17NO5P]− |
lysoPC(17:0)b | plasma |
| PM4 | 7.91 | 504.3098 | 9.60 | 0.4 | 474.3 [M-H-CH4N]− 303.2 [M-H-C5H16NO5P]− |
lysoPE(20:2/0:0) | plasma |
| PM5 | 8.13 | 552.3085 | 9.20 | −2.0 | 509.3 [M-H-C2H5N]− 411.3 [M-H-C2H7NO4P]− |
lysoPE(24:6/0:0) | plasma |
| PM6 | 5.67 | 498.2894 | 8.72 | −0.2 | 413.2 [M-H-H5O3S]− 331.2 [M-H-C4H9NO4S]− |
taurodeoxycholic acid | plasma |
| PM7 | 16.8 | 303.2340 | 8.54 | 3.3 | 259.2 [M-COO]− 205.2 [M-H-C7H14]− |
arachidonic acidb | plasma |
| PM8 | 4.55 | 514.2839 | 8.26 | −1.0 | 413.2 [M-H-H5O4S]− 365.2 [M-H-C3H3NO4S]− |
tauroursocholic acid | plasma |
| PM9 | 14.6 | 534.3562 | 6.60 | −0.6 | 508.3 [M-H-CN]− 337.2 [M-H-C5H12NO5P]− |
lysoPE(22:1/0:0) | plasma |
| PM10 | 6.57 | 345.2083 | 5.66 | −0.6 | 315.2 [M-H-2CH3]− | chimonanthine | plasma |
| PM11 | 8.13 | 553.3133 | 5.55 | −2.5 | 476.3 [M-H-C3H9O2]− 327.2 [M-H-C10H23O2-3OH]− |
PG(10:0/10:0) | plasma |
| PM12 | 3.2 | 513.2733 | 5.25 | 5.5 | 333.0 [M-H-C6H12O6]− 179.0 [M-H-C20H30O4]− |
cofaryloside | plasma |
| PM13 | 9.09 | 530.3250 | 5.15 | −0.4 | 362.2 [M-H-C5H15NO3P]− 255.2 [M-H-C19H31O]− |
PC(19:3/0:0) | plasma |
| PM14 | 8.7 | 480.3093 | 5.04 | −1.2 | 340.2 [M-H-C2H7NO4P]− 255.2 [M-H-C16H33]− |
lysoPE(0:0/18:0) | plasma |
| PM15 | 3.33 | 212.0001 | 18.67 | 8.0 | 132.0 [M-H-SO3]− | indoxylsulfuric acid | urine |
| PM16 | 4.1 | 445.1885 | 10.30 | 3.8 | 253.0 [M-H-C6H8O7]− 192.1 [M-H-C18H21O]− |
estrone 3-glucuronideb | urine |
| PM17 | 3.17 | 275.0211 | 8.88 | 1.8 | 230.1 [M-H-C2H5O]− 203.0 [M-H-C3H4O2]− |
5-(4-acetoxybut-1-ynyl)-2,2′-bithiophene | urine |
| PM18 | 6.61 | 243.1217 | 8.23 | −7.4 | 213.1 [M-H-CH2O]− 201.0 [M-H-C2H2O]− |
polyethylene oxidized | urine |
| PM19 | 1.8 | 382.0993 | 7.44 | −2.9 | 249.0 [M-H-C5H9O4]− 265.1 [M-H-C4H5O4]− |
succinoadenosine | urine |
| PM20 | 10.24 | 411.1842 | 6.19 | −0.7 | 329.2 [M-H-H2SO3]− | 17-hydroxypregnenolone sulfate | urine |
| PM21 | 1.44 | 321.0366 | 6.03 | −1.6 | 194.0 [M-Cl-C6H5O]− | uralenneoside | urine |
| PM22 | 3.21 | 336.0707 | 5.99 | −5.4 | 173.0 [M-H-C9H9NO2]− | 2,8-dihydroxyquinoline-beta-D-glucuronide | urine |
| PM23 | 2.27 | 261.0062 | 5.54 | −4.6 | 181.0 [M-H-SO3]− 163.0 [M-H-H2SO4]− |
dihydrocaffeic acid 3-sulfate | urine |
a
Mass accuracy (ppm) was calculated according to the exact mass on the Pubchem website.
b
Confirmed by standard samples.