Table 3.
Mass spectrometric characteristics of plasma metabolites and internal standard.
| No. | Compound name | HMDB ID | KEGG ID | PubChem CID | Formula | MW | RT (min) | [M+H]+ | Identified MSMS fragment ions |
|---|---|---|---|---|---|---|---|---|---|
| 1 | Phenylacetylglutamine | HMDB06344 | C04148 | 92258 | C13 H16 N2 O4 | 264.11083 | 5.554 | 265.1183 | 223/115/101 |
| 2 | L-Arginine | HMDB0000517 | C00062 | 6322 | C6 H14 N4 O2 | 174.11156 | 0.764 | 175.1191 | 175/116/130 |
| 3 | Propionylcarnitine | HMDB0000824 | C03017 | 107738 | C10 H19 N O4 | 217.13121 | 0.977 | 218.1387 | 159/144 |
| 4 | Creatine | HMDB0000064 | C00300 | 586 | C4 H9 N3 O2 | 131.06952 | 0.834 | 132.0769 | 132/114/100 |
| 5 | Creatinine | HMDB0000562 | C00791 | 588 | C4 H7 N3 O | 113.05909 | 0.821 | 114.0664 | 114/86/72 |
| 6 | Indole-3-acetic acid | HMDB0000197 | C00954 | 802 | C10 H9 N O2 | 175.06323 | 7.021 | 176.0706 | 103/102/99 |
| 7 | Pipecolic acid | HMDB0000070 | C00408 | 849 | C6 H11 N O2 | 129.07892 | 0.696 | 130.0863 | 130/110/84 |
| 8 | Arachidonic acid | HMDB0001043 | C00219 | 444899 | C20 H32 O2 | 304.23991 | 15.685 | 305.2473 | 93/117/105 |
| 9 | Choline | HMDB0000097 | C00114 | 305 | C5 H13 N O | 103.10007 | 0.791 | 104.1073 | 60/58 |
| 10 | Indole-3-lactic acid | HMDB0000671 | C02043 | 92904 | C11 H11 N O3 | 205.07378 | 6.52 | 206.0812 | 188/160/130 |
| 11 | Proline | HMDB0000162 | C00148 | 145742 | C5 H9 N O2 | 115.06354 | 0.842 | 116.0706 | 70/116/68 |
| 12 | Acetylcholine | HMDB0000895 | C01996 | 187 | C7 H15 N O2 | 145.11017 | 0.832 | 146.1150 | 87/60/43 |
| 13 | Betaine | HMDB0000043 | C00719 | 247 | C5 H11 N O2 | 117.0791 | 5.575 | 118.0863 | 56/59/119 |
| 14 | Bilirubin | HMDB0000054 | C00486 | 5280352 | C33 H36 N4 O6 | 584.26342 | 7.658 | 585.2705 | 285/539/253/286 |
| 15 | Methyl indole-3-acetate | HMDB0029738 | NAa | 74706 | C11 H11 N O2 | 189.07887 | 7.525 | 190.0861 | 130/172/101 |
| 16 | Cortisol | HMDB0000063 | C00735 | 5754 | C21 H30 O5 | 362.20892 | 7.307 | 363.2160 | 327/309/121 |
| 17 | L-Histidine | HMDB0000177 | C00135 | 6274 | C6 H9 N3 O2 | 155.06942 | 0.715 | 156.0767 | 125/84/79 |
| 18 | Hypoxanthine | HMDB0000157 | C00262 | 135398638 | C5 H4 N4 O | 136.03844 | 1.241 | 137.0457 | 137/119/95/81 |
| 19 | Hexanoylcarnitine | HMDB0000756 | NAa | 6426853 | C13 H25 N O4 | 259.17816 | 6.122 | 260.1856 | 85/201/99 |
| 20 | Uric acid | HMDB0000289 | C00366 | 1175 | C5 H4 N4 O3 | 168.0283 | 1.239 | 169.0357 | 152/141 |
| 21 | Ornithine | HMDB0000214 | C00077 | 6262 | C5 H12 N2 O2 | 132.08996 | 0.696 | 133.0983 | 125/79/84 |
| 22 | Uracil | HMDB0000300 | C00106 | 1174 | C4 H4 N2 O2 | 112.02747 | 1.292 | 113.0348 | 96/70 |
| 23 | Acetyl-L-carnitine | HMDB0000201 | C02571 | 7045767 | C9 H17 N O4 | 203.11572 | 0.891 | 204.1230 | 85/145 |
| 24 | Decanoylcarnitine | HMDB0000651 | C03299 | 10245190 | C17 H33 N O4 | 315.24072 | 7.796 | 316.2482 | 85/257/155 |
| 25 | Palmitoylcarnitine | HMDB0000222 | C02990 | 461 | C23 H45 N O4 | 399.33459 | 10.967 | 400.3419 | 85/341/239 |
| 26 | 5-Oxoproline | HMDB0000267 | C01879 | 7405 | C5 H7 N O3 | 129.04261 | 1.274 | 130.0500 | 84/85/131 |
| 27 | Sphingosine 1-phosphate | HMDB0000277 | C06124 | 5283560 | C18 H38 N O5 P | 379.24852 | 9.61 | 380.2557 | 346/223/101 |
| 28b | 2-Chloro-L-phenylalanine | NAa | NAa | 2761491 | C9 H10 Cl N O2 | 199.04012 | 4.764 | 200.0472 | 154/183/118/165 |
aNA, not available.
bInternal standard.