Table 1.
No. | Rt (min) | m/z determined | m/z calculated | Error (mDa) | Ion form | Formula | Metabolite name | VIP value | Trend | P value |
---|---|---|---|---|---|---|---|---|---|---|
1 | 0.50 | 162.1126 | 162.1130 | −0.4 | [M + H]+ | C7H15NO3 | Carnitine | 5.1 | ↑ | 0.0087 |
2 | 2.32 | 290.1597 | 290.1604 | −0.7 | [M + H]+ | C13H23NO6 | 3-Methylglutarylcarnitine | 4.8 | ↑ | 0.0431 |
3 | 3.45 | 276.1815 | 276.1811 | 0.4 | [M + H]+ | C13H25NO5 | Hydroxyhexanoycarnitine | 3.4 | ↑ | 0.0327 |
4 | 4.77 | 265.1205 | 265.1188 | 1.7 | [M + H]+ | C13H16N2O4 | alpha-N-Phenylacetyl-L-glutamine | 9.0 | ↓ | 0.0010 |
5 | 4.86 | 316.1761 | 316.1760 | 0.1 | [M + H]+ | C15H25NO6 | Derivative of carnitine | 3.8 | ↑ | 0.0426 |
6 | 5.48 | 300.1818 | 300.1811 | 0.7 | [M + H]+ | C15H25NO5 | Derivative of carnitine | 4.6 | ↑ | 0.0000 |
7 | 5.55 | 318.1922 | 318.1917 | 0.5 | [M + H]+ | C15H27NO6 | Derivative of carnitine | 7.2 | ↑ | 0.0366 |
8 | 5.71 | 135.0433 | 135.0446 | −1.1 | [M + H]+ | C8H6O2 | 6Z-Octene-2,4-diynoic acid | 8.1 | ↓ | 0.0230 |
9 | 5.98 | 225.1089 | 225.1103 | −1.4 | [M + Na]+ | C10H18O4 | Sebacic acid | 2.0 | ↓ | 0.0000 |
10 | 6.29 | 302.1969 | 302.1981 | −1.2 | [M + H]+ | C15H27NO5 | Derivative of carnitine | 5.7 | ↑ | 0.0039 |
11 | 7.17 | 284.1844 | 284.1862 | −1.8 | [M + H]+ | C15H25NO4 | Supinine | 6.9 | ↑ | 0.0039 |
12 | 7.65 | 161.0599 | 161.0603 | −0.4 | [M + H]+ | C10H8O2 | 1-Formyl-2-indanone | 3.0 | ↓ | 0.0263 |
13 | 7.68 | 354.2273 | 354.2280 | −0.7 | [M + H]+ | C19H31NO5 | Derivative of carnitine | 3.5 | ↑ | 0.0015 |
14 | 7.71 | 233.1166 | 233.1154 | 1.2 | [M + Na]+ | C12H18O3 | Jasmonic acid | 2.9 | ↑ | 0.0083 |
15 | 8.00 | 137.0607 | 137.0603 | 0.4 | [M + H]+ | C8H8O2 | 3-Vinylcatechol | 6.6 | ↑ | 0.0019 |
16 | 8.08 | 330.2264 | 330.2280 | −4.8 | [M + H]+ | C17H31NO5 | 6-Keto-decanoylcarnitine | 11.8 | ↓ | 0.0048 |
17 | 8.17 | 286.2018 | 286.2018 | 0.0 | [M + H]+ | C15H27NO4 | 2-Octenoylcarnitine | 26.1 | ↑ | 0.0000 |
18 | 8.31 | 332.2440 | 332.2437 | 0.3 | [M + H]+ | C17H33NO5 | Derivative of carnitine | 3.9 | ↑ | 0.0000 |
19 | 8.32 | 330.2272 | 330.2280 | −0.8 | [M + H]+ | C17H31NO5 | 6-Keto-decanoylcarnitine | 5.7 | ↓ | 0.0077 |
20 | 10.11 | 356.2424 | 356.2437 | −1.3 | [M + H]+ | C19H33NO5 | Derivative of carnitine | 2.3 | ↓ | 0.0024 |
21 | 10.50 | 288.2167 | 288.2175 | −0.8 | [M + H]+ | C15H29NO4 | L-Octanoylcarnitine | 3.9 | ↑ | 0.0027 |
22 | 10.72 | 358.2587 | 358.2593 | −0.6 | [M + H]+ | C19H35NO5 | Derivative of carnitine | 3.7 | ↓ | 0.0000 |
23 | 12.54 | 312.2162 | 312.2175 | −1.3 | [M + H]+ | C17H29NO4 | 2-trans,4-cis-Decadienoylcarnitine | 9.5 | ↓ | 0.0000 |
24 | 12.62 | 314.2345 | 314.2331 | 1.4 | [M + H]+ | C17H31NO4 | 9-Decenoylcarnitine | 3.1 | ↓ | 0.0242 |
25 | 12.79 | 312.2169 | 312.2175 | −0.6 | [M + H]+ | C17H29NO4 | 2-trans,4-cis-Decadienoylcarnitine | 10.7 | ↓ | 0.0010 |
26 | 13.98 | 338.2312 | 338.2307 | 0.5 | [M + Na]+ | C17H33NO4 | L-Decanoylcarnitine | 7.7 | ↓ | 0.0001 |
27 | 14.25 | 338.2310 | 338.2307 | 0.3 | [M + Na]+ | C17H33NO4 | L-Hexanoylcarnitine | 7.6 | ↑ | 0.0000 |
28 | 14.49 | 338.2321 | 338.2307 | 1.4 | [M + Na]+ | C17H33NO4 | L-Decanoylcarnitine | 7.5 | ↓ | 0.0023 |
29 | 15.93 | 489.2449 | 489.2464 | −1.5 | [M + Na]+ | C25H38O8 | Androsterone glucuronide | 2.5 | ↓ | 0.0171 |
30 | 17.02 | 279.2342 | 279.2324 | 1.8 | [M + H]+ | C18H30O2 | alpha-Linolenic acid | 2.5 | ↓ | 0.0019 |
31 | 0.65 | 191.0183 | 191.0192 | −0.9 | [M − H]− | C6H8O7 | Citric acid | 14.9 | ↑ | 0.0005 |
32 | 0.76 | 129.0177 | 129.0188 | −1.1 | [M − H]− | C5H6O4 | Mesaconic acid | 8.3 | ↑ | 0.0000 |
33 | 0.86 | 199.0080 | 199.0099 | −1.9 | [M − H]− | C5H12O4S2 | 2-Hydroxypropyl-CoM | 3.5 | ↓ | 0.0000 |
34 | 0.99 | 232.0275 | 232.0280 | −0.5 | [M − H]− | C8H11NO5S | Dopamine 3-O-sulfate | 2.3 | ↓ | 0.0005 |
35 | 1.03 | 161.0444 | 161.0450 | −0.6 | [M − H]− | C6H10O5 | 3-Hydroxy-3-methyl-glutaric acid | 3.1 | ↑ | 0.0000 |
36 | 1.11 | 182.0461 | 182.0453 | 0.8 | [M − H]− | C8H9NO4 | 4-Pyridoxic acid | 2.2 | ↑ | 0.0000 |
37 | 1.43 | 253.0827 | 253.0824 | 0.3 | [M − H]− | C11H14N2O5 | Nicotinamide riboside | 3.2 | ↓ | 0.0029 |
38 | 2.42 | 225.0860 | 225.0875 | −1.5 | [M − H]− | C10H14N2O4 | Porphobilinogen | 3.1 | ↓ | 0.0000 |
39 | 3.49 | 212.0002 | 212.0018 | −1.6 | [M − H]− | C8H7NO4S | Indoxyl sulfuric acid | 6.0 | ↓ | 0.0000 |
40 | 4.68 | 263.0994 | 263.1032 | −3.8 | [M − H]− | C13H16N2O4 | alpha-N-Phenylacetyl-L-glutamine | 3.7 | ↓ | 0.0007 |
41 | 5.70 | 187.0048 | 187.0065 | −1.7 | [M − H]− | C7H8O4S | 4-Sulfobenzyl alcohol | 4.7 | ↓ | 0.0144 |
42 | 5.79 | 193.0353 | 193.0348 | 0.5 | [M − H]− | C6H10O7 | Unknown | 3.2 | ↑ | 0.0001 |
43 | 6.21 | 377.1456 | 377.1461 | −0.5 | [M − H]− | C17H22N4O6 | Reduced riboflavin | 6.5 | ↓ | 0.0001 |
44 | 6.39 | 201.1112 | 201.1127 | −1.5 | [M − H]− | C10H18O4 | Sebacic acid | 4.5 | ↓ | 0.0000 |
45 | 6.55 | 173.0799 | 173.0814 | −1.5 | [M − H]− | C8H14O4 | Suberic acid | 2.8 | ↓ | 0.0002 |
46 | 7.53 | 229.1425 | 229.1440 | −1.5 | [M − H]− | C12H22O4 | Dodecanedioic acid | 3.9 | ↓ | 0.0000 |
47 | 7.68 | 153.0905 | 153.0916 | −1.1 | [M − H]− | C9H14O2 | 5,7-Nonadienoic acid | 3.0 | ↑ | 0.0000 |
48 | 7.77 | 225.1595 | 225.1603 | −0.8 | [M − H]− | C12H22N2O2 | 1,8-Diazacyclotetradecane-2,9-dione | 2.1 | ↓ | 0.0000 |
49 | 7.78 | 145.0593 | 145.0613 | −2.0 | [M − H]− | C5H10N2O3 | L-Glutamine | 7.2 | ↓ | 0.0015 |
50 | 7.96 | 185.1181 | 185.1178 | 0.3 | [M − H]− | C10H18O3 | 10-oxo-decanoic acid | 3.2 | ↓ | 0.0000 |
51 | 8.06 | 141.0901 | 141.0916 | −1.5 | [M − H]− | C8H14O2 | Unknown | 4.8 | ↑ | 0.0000 |
52 | 8.20 | 199.0956 | 199.0970 | −1.4 | [M − H]− | C10H16O4 | Decenedioic acid | 4.9 | ↑ | 0.0016 |
53 | 9.09 | 179.1069 | 179.1072 | −0.3 | [M − H]− | C11H16O2 | 3-tert-Butyl-5-methylcatechol | 3.5 | ↑ | 0.0009 |