Table 1.
Metabolites differing between D2S1 and D2S3 in comparison with D1S1 and D1S3.
| Polarity | m/z | Rt | Metabolite | p-Value*** D2S1D2S3 | Ratio D2S3D2S1 | p-Value*** D1S1D1S3 | Ratio D1S3D1S1 |
|---|---|---|---|---|---|---|---|
| Purine Metabolism | |||||||
| + | 137.046 | 10.8 | * Hypoxanthine | <0.001 | 3.75 | 0.516 | 0.832 |
| + | 152.057 | 13.1 | * Guanine | 0.02 | 2.56 | na | na |
| − | 167.021 | 13.5 | * Urate | 0.015 | 0.748 | <0.001 | 0.534 |
| − | 181.037 | 10.8 | 1-Methyluric acid | 0.01 | 0.59 | 0.012 | 0.561 |
| + | 253.093 | 9.2 | Deoxyinosine | 0.01 | 4.97 | na | na |
| + | 269.088 | 11.5 | * Inosine | 0.02 | 16.27 | 0.947 | 0.967 |
| + | 285.083 | 13.1 | * Xanthosine | 0.01 | 2.33 | 0.012 | 0.506 |
| + | 282.12 | 13.9 | Methyladenosine | 0.24 | 0.856 | <0.01 | 0.516 |
| + | 296.136 | 17.8 | Dimethyladenosine | 0.20 | 2.390 | <0.01 | 0.491 |
| + | 312.13 | 9.2 | Dimethylguanosine | 0.90 | 0.983 | <0.003 | 0.562 |
| Neurotransmitter Metabolism | |||||||
| − | 101.024 | 12.7 | Oxobutanoate | 0.030 | 1.212 | 0.690 | 0.953 |
| + | 104.071 | 14.9 | * 4-Aminobutanoate | < 0.001 | 0.737 | 0.003 | 0.801 |
| − | 182.997 | 17.0 | Hydroxybutyric acid sulfate | <0.001 | 2.172 | 0.519 | 1.133 |
| + | 198.113 | 16.8 | * Metanephrine | 0.082 | 3.000 | 0.074 | 0.762 |
| − | 246.992 | 12.8 | Dihydroxy phenyl acetic acid sulfate or isomer | 0.020 | 1.442 | 0.513 | 1.212 |
| − | 261.007 | 10.5 | Homovanillicacid sulfate | 0.142 | 1.397 | 0.857 | 0.932 |
| − | 263.023 | 8.5 | Methoxyhydroxy phenylethyleneglycol sulfate | 0.071 | 1.385 | 0.405 | 0.833 |
| Collagen Metabolism | |||||||
| + | 173.092 | 13.3 | Glycylproline | <0.001 | 0.54 | 0.820 | 1.064 |
| + | 189.123 | 13.6 | Glycylleucine | <0.001 | 0.72 | 0.001 | 0.370 |
| Sugar Metabolism | |||||||
| − | 87.0092 | 8.6 | * Pyruvate | 0.256 | 1.179 | 0.017 | 0.565 |
| − | 89.0242 | 10.2 | * Lactate | 0.02 | 2.19 | 0.867 | 1.04 |
| − | 151.061 | 13.6 | * Xylitol or isomer | 0.016 | 0.734 | 0.036 | 0.617 |
| − | 163.061 | 9.9 | * Rhamnose or isomer | 0.025 | 0.667 | <0.01 | 0.629 |
| 165.04 | 8.9 | Arabinonate | 0.023 | 0.648 | <0.01 | 0.520 | |
| − | 181.072 | 14.7 | * Sorbitol or isomer | 0.05 | 0.70 | 0.126 | 0.653 |
| − | 193.036 | 15.2 | * Glucuronate or isomer | 0.018 | 0.628 | 0.024 | 0.641 |
| Fatty Acid Conjugates | |||||||
| − | 202.109 | 5.8 | ǂ Hydroxyhepatonyl glycine | <0.01 | 1.76 | 0.238 | 1.276 |
| + | 218.139 | 6.0 | Propanoylcarnitine | 0.03 | 0.360 | 0.363 | 1.124 |
| + | 288.217 | 6.4 | Octanoylcarnitine | 0.5397 | 1.115 | 0.002 | 0.540 |
| + | 300.218 | 6.0 | Nonanoyl carnitine | 0.015 | 1.63 | 0.499 | 0.850 |
| + | 314.234 | 5.6 | Decanoyl carnitine | 0.01 | 1.56 | 0.391 | 0.825 |
| + | 330.227 | 6.6 | Keto-decanoylcarnitine | 0.032 | 1.61 | 0.499 | 0.850 |
| Steroids | |||||||
| − | 367.158 | 3.9 | Testosterone sulfate | 0.04 | 1.57 | 0.319 | 1.23 |
| − | 539.25 | 6.7 | Tetrahydroaldosterone glucuronide | <0.01 | 1.62 | 0.369 | 1.21 |
| Bile Acids | |||||||
| − | 405.265 | 5.6 | Dihydroxyoxocholanate | <0.01 | 0.44 | 0.078 | 0.512 |
| − | 407.281 | 6.6 | Cholic acid | <0.01 | 0.34 | <0.01 | 0.340 |
| − | 583.312 | 10.3 | Cholic acid glucuronide | <0.01 | 0.27 | < 0.01 | 0.170 |
| − | 583.312 | 11.5 | Cholic acid glucuronide | <0.01 | 0.23 | <0.01 | 0.170 |
| Amino Acids and Their Metabolites | |||||||
| − | 118.051 | 12.0 | * Threonine | <0.01 | 0.64 | 0.685 | 1.06 |
| − | 131.046 | 15.8 | * Asparagine | <0.01 | 0.76 | 0.879 | 1.05 |
| + | 132.102 | 11.3 | * Leucine | 0.030 | 0.593 | 0.061 | 0.675 |
| − | 148.043 | 14.0 | * Methionine | <0.01 | 0.58 | 0.061 | 0.675 |
| + | 161.128 | 23.0 | Methyllysine | 0.114 | 1.526 | 0.002 | 2.669 |
| − | 172.098 | 6.1 | N-Acetylleucine | <0.01 | 0.65 | 0.010 | 0.590 |
| + | 175.108 | 9.3 | ** N-Acetylornithine isomer | <0.01 | 0.70 | < 0.01 | 0.566 |
| − | 187.072 | 11.4 | * N-Acetylglutamine | <0.01 | 0.67 | < 0.01 | 0.628 |
| + | 221.092 | 6.8 | ** 5-Hydroxytryptophan isomer | 0.06 | 2.24 | 0.530 | 0.952 |
| − | 214.028 | 14.0 | Chlorotyrosine | 0.04 | 2.09 | <0.01 | 2.91 |
| − | 216.099 | 11.8 | N-Acetylcitrulline | <0.01 | 0.60 | <0.01 | 0.570 |
| + | 219.134 | 13.7 | Carboxyethyllysine | <0.01 | 0.65 | <0.01 | 0.467 |
| + | 247.14 | 15.0 | Carboxyethylarginine | <0.01 | 2.23 | 0.022 | 0.544 |
| Vitamins and Co-Factors | |||||||
| + | 132.077 | 15.4 | * Creatine | 0.011 | 0.538 | 0.018 | 0.440 |
| + | 220.118 | 9.4 | * Pantothenate | <0.01 | 1.40 | <0.01 | 0.529 |
| − | 375.13 | 8.1 | * Riboflavin | 0.013 | 0.66 | 0.032 | 0.500 |
| Microbial Metabolites | |||||||
| − | 153.02 | 14.0 | Dihydroxybenzoate | 0.078 | 1.324 | 0.884 | 0.964 |
| − | 192.067 | 6.0 | Phenylacetylglycine | <0.01 | 1.76 | 0.277 | 0.756 |
| − | 197.046 | 9.8 | Dihydroxyphenyllactate | 0.025 | 1.43 | 0.383 | 0.855 |
* Matches retention time of standard. ** Same elemental composition as the standard but different retention time. na = not detected in these samples. Matches retention time of standard. na = not detected in these samples. ǂ Same elemental composition as acetyl carnitine but retention time much earlier. *** Application of the Benjamin-Hochberg false discovery rate with Q = 0.1 and including 1000 features in the test indicated that all p-values < 0.05 are significant.