Table 2.
Mode | m/z | RT (min) | Putative metabolite | Urine | Plasma | Saliva | |||
---|---|---|---|---|---|---|---|---|---|
Ratio | p-value | Ratio | p-value | Ratio | p-value | ||||
Purine metabolism | |||||||||
+ | 136.061 | 8.7 | Adenine | 1.457 | 0.182 | 1.334 | 0.002 | ||
+ | 137.046 | 9.7 | Hypoxanthinea | 3.453 | < 0.001 | 1.735 | 0.002 | 1.796 | 0.003 |
− | 151.026 | 11.8 | Xanthine | 2.027 | < 0.001 | ||||
− | 167.021 | 13.3 | Urate | 0.766 | 0.009 | ||||
+ | 252.108 | 7.7 | Deoxyadenosine | 1.406 | 0.002 | ||||
+ | 253.093 | 8.3 | Deoxyinosine | 1.713 | 0.037 | ||||
− | 283.069 | 13.0 | Xanthosinea | 0.136 | 0.001 | ||||
+ | 298.096 | 6.4 | 5-Methylthioadenosinea | 2.395 | < 0.001 | ||||
Arginine and proline metabolism | |||||||||
− | 104.071 | 13.9 | 4-Aminobutanoatea | 1.394 | 0.004 | 0.661 | 0.019 | ||
− | 112.052 | 9.4 | Creatinine | 1.278 | < 0.001 | ||||
− | 130.051 | 9.3 | l-Glutamate 5-semialdehyde | 0.776 | 0.020 | ||||
+ | 131.118 | 21.2 | N-Acetylputrescine | 1.313 | 0.017 | ||||
+ | 133.097 | 23.5 | Ornithinea | 1.318 | 0.001 | 1.353 | 0.053 | ||
+ | 146.092 | 14.9 | 4-Guanidinobutanoate | 1.603 | 0.014 | 0.585 | 0.017 | ||
+ | 148.060 | 15.1 | Glutamatea | 2.014 | < 0.001 | ||||
+ | 173.104 | 26.1 | Argininea | 1.521 | 0.009 | 1.577 | 0.013 | ||
− | 176.103 | 15.9 | l-Citrullinea | 1.456 | < 0.001 | ||||
− | 188.057 | 9.0 | N-Acetyl-l-glutamate | 1.748 | < 0.001 | ||||
+ | 217.129 | 14.6 | N-acetylarginine | 1.929 | < 0.001 | ||||
+ | 247.140 | 13.9 | N-(Carboxyethyl) arginine | 3.494 | < 0.001 | ||||
Pyrimidine metabolism | |||||||||
+ | 112.051 | 8.8 | Cytosine | 1.234 | 0.002 | 1.793 | 0.003 | ||
+ | 127.050 | 13.2 | Thymine | 1.365 | 0.004 | 1.824 | 0.023 | ||
+ | 129.066 | 14.6 | 5,6-Dihydrothymine | 1.511 | 0.006 | ||||
+ | 243.097 | 12.4 | Thymidine | 2.287 | 0.002 | ||||
Carnitine metabolism | |||||||||
+ | 204.123 | 10.4 | Acetylcarnitinea | 2.411 | < 0.001 | ||||
+ | 218.138 | 9.1 | Propionylcarnitine | 0.652 | 0.046 | ||||
+ | 244.154 | 7.6 | Tiglylcarnitine | 1.549 | 0.012 | ||||
+ | 248.149 | 10.8 | Hydroxybutyrylcarnitine | 2.399 | < 0.001 | ||||
274.201 | 6.3 | Heptanoylcarnitine | 1.884 | 0.036 | |||||
+ | 276.144 | 12.8 | Glutarylcarnitine | 1.812 | < 0.001 | ||||
+ | 290.159 | 12.2 | Methylglutarylcarnitine | 1.578 | 0.004 | ||||
+ | 302.232 | 5.1 | Dimethylheptanoylcarnitine | 1.929 | 0.054 | ||||
+ | 312.217 | 5.1 | Decadienoylcarnitine | 1.855 | 0.013 | ||||
+ | 330.227 | 5.1 | Keto-decanoylcarnitine | 1.536 | 0.031 | ||||
+ | 330.263 | 4.7 | Dimethylnonanoylcarnitine | 1.298 | 0.002 | ||||
+ | 384.270 | 4.8 | Hydroxytetradecadiencarnitine | 1.411 | 0.041 | ||||
+ | 386.290 | 4.7 | Hydroxytetradecenoylcarnitine | 1.505 | 0.045 | ||||
T.C.A. cycle | |||||||||
− | 133.014 | 16.9 | Malatea | 3.226 | < 0.001 | ||||
− | 145.014 | 15.9 | 2-Oxoglutaratea | 1.954 | < 0.001 | ||||
− | 173.009 | 19.0 | cis-Aconitatea | 3.632 | < 0.001 | ||||
− | 191.020 | 19.2 | Citratea | 2.010 | < 0.001 | ||||
Pentose phosphate pathway | |||||||||
− | 133.051 | 9.3 | Deoxyribose | 1.330 | 0.008 | ||||
− | 149.046 | 11.9 | Ribosea | 1.545 | < 0.001 | ||||
− | 151.061 | 12.9 | Xylitol or isomera | 1.328 | 0.008 | ||||
− | 193.036 | 16.8 | Glucuronate or isomera | 1.896 | < 0.001 | ||||
− | 195.051 | 15.0 | Gluconic acida | 2.852 | 0.002 | ||||
− | 229.011 | 15.7 | Ribose 5-phosphatea | 0.145 | 0.05 | ||||
Glycine, serine and threonine metabolism | |||||||||
+ | 76.076 | 10.5 | Aminopropan-2-ol | 2.002 | 0.018 | ||||
− | 105.019 | 12.6 | Glycerate | 1.665 | 0.001 | ||||
+ | 118.061 | 15.8 | Guanidinoacetate | 1.604 | 0.028 | ||||
+ | 120.065 | 11.3 | Threoninea | 1.586 | 0.015 | ||||
Lysine metabolism | |||||||||
− | 126.056 | 7.2 | 2,3,4,5-Tetrahydropyridine-2-carboxylate | 1.154 | 0.021 | 1.614 | 0.001 | ||
+ | 146.081 | 14.6 | Hexanoic acid | 1.364 | 0.048 | 0.232 | 0.024 | ||
+ | 146.117 | 12.9 | Trimethylammoniobutanoate | 1.237 | 0.001 | ||||
+ | 147.113 | 23.6 | l-Lysinea | 1.611 | 0.02 | ||||
+ | 160.097 | 6.9 | Acetamidopentanoate | 1.151 | 0.028 | ||||
+ | 162.112 | 13.3 | l-Carnitinea | 3.264 | 0.011 | ||||
+ | 189.159 | 22.1 | N6,N6,N6-Trimethyl-l-lysine | 1.859 | < 0.001 | ||||
+ | 204.086 | 14.2 | N2-Acetyl-l-aminoadipate | 1.532 | < 0.001 | ||||
+ | 205.118 | 10.3 | N6-Acetyl-N6-hydroxy-l-lysine | 2.175 | < 0.001 | ||||
+ | 219.133 | 14.4 | Carboxyethyllysine | 1.465 | 0.017 | ||||
Histidine metabolism | |||||||||
+ | 137.036 | 7.6 | Urocanatea | 1.733 | < 0.001 | ||||
+ | 141.066 | 9.7 | Methylimidazoleacetic acid | 1.632 | 0.010 | ||||
+ | 170.092 | 12.8 | Methylhistidine | 0.629 | 0.029 | ||||
Tryptophan metabolism | |||||||||
+ | 118.065 | 10.1 | Indolea | 1.506 | 0.028 | 1.596 | 0.003 | ||
+ | 161.107 | 10.1 | Tryptamine | 1.912 | 0.003 | ||||
+ | 177.102 | 13.4 | Serotonin | 1.362 | 0.056 | ||||
− | 204.067 | 8.1 | Indolelactate | 1.394 | < 0.001 | 1.352 | 0.058 | ||
− | 219.077 | 8.9 | 5-Hydroxy-l-tryptophan isomer | 2.043 | < 0.001 | ||||
Tyrosine metabolism | |||||||||
+ | 138.091 | 5.7 | Tyraminea | 1.212 | 0.006 | ||||
− | 179.035 | 8.3 | Hydroxyphenylpyruvate | 1.606 | < 0.001 | ||||
− | 181.051 | 9.5 | Hydroxyphenyllactate | 1.782 | < 0.001 | ||||
+ | 182.081 | 12.3 | l-Tyrosinea | 0.802 | 0.056 | 1.333 | 0.055 | ||
Valine, leucine and isoleucine degradation | |||||||||
− | 115.04 | 4.8 | 3-Methyl-2-oxobutanoic acid | 0.752 | 0.002 | ||||
− | 129.056 | 4.3 | Methyl-oxopentanoic acid | 0.761 | < 0.001 | ||||
+ | 132.101 | 10.8 | l-Leucine | 1.669 | < 0.001 | ||||
Phenylalanine metabolism | |||||||||
+ | 122.096 | 4.7 | Phenethylamine | 1.322 | 0.004 | ||||
+ | 123.044 | 13.3 | Benzoate | 1.396 | 0.047 | ||||
+ | 136.075 | 13.3 | Phenylacetamide | 1.387 | 0.021 | ||||
+ | 149.059 | 10.1 | Cinnamate | 1.585 | 0.003 | ||||
− | 166.086 | 10.1 | Phenylalaninea | 1.606 | 0.004 | ||||
Methionine metabolism | |||||||||
+ | 150.058 | 11.3 | l-Methioninea | 1.404 | 0.053 | ||||
+ | 166.053 | 13.4 | Methionine S-oxide | 1.628 | < 0.001 | ||||
− | 176.039 | 7.2 | N-Formyl-l-methionine | 1.241 | 0.004 | ||||
+ | 192.105 | 4.9 | Trihomomethionine | 1.408 | 0.010 | ||||
Alanine and aspartate metabolism | |||||||||
− | 88.04 | 14.6 | l-Alaninea | 1.439 | 0.002 | ||||
− | 225.099 | 11.7 | Carnosinea | 2.051 | 0.007 | ||||
Fatty acids and metabolitesC4 | |||||||||
− | 131.071 | 2.0 | Hydroxyhexanoic acida,b | 1.526 | < 0.001 | ||||
− | 227.202 | 15.9 | Tetradecanoic acidb | 1.498 | 0.015 | ||||
− | 241.218 | 17.4 | Pentadecanoic acida,b | 1.208 | 0.035 | ||||
− | 253.218 | 16.8 | Hexadecenoic acidb | 1.374 | 0.047 | ||||
− | 255.233 | 18.8 | Hexadecanoic acid isomerb | 1.233 | 0.054 | ||||
− | 281.249 | 19.5 | Octadecenoic acidb | 1.366 | 0.032 | ||||
Miscellaneous | |||||||||
− | 147.03 | 15.8 | (R)-2-Hydroxyglutarate | 0.674 | 0.006 | ||||
+ | 241.031 | 16.5 | L-Cystinea | 1.041 | 0.041 | ||||
− | 259.022 | 15.8 | D-Glucose 1-phosphatea | 1.304 | < 0.001 | ||||
+ | 345.139 | 12.3 | Melibiitol | 0.337 | 0.003 | ||||
− | 448.307 | 5.2 | Glycodeoxycholate | 0.196 | < 0.001 | ||||
− | 464.302 | 5.5 | Glycocholatea | 1.278 | < 0.001 |
aMatches retention time of standard.
bData from runs on ACE C4 column, otherwise run on the pHILIC column.