Table 2.
Differential metabolites in the serum of papillary thyroid cancer patients and healthy subjects with positive and negative ion patterns.
| Name | Retention time (min) | Mass-to charge ratio | Formula | VIP | FC | log2(FC) | Adjusted p value | HMDB | ESI± |
|---|---|---|---|---|---|---|---|---|---|
| Quillaic acid 3-[galactosyl-(1->2)-glucuronide] | 14.01 | 413.2084 | C42H64O16 | 2.11539 | 0.33217 | −1.59 | <0.001 | HMDB0033404 | + |
| Quillaic acid 3-[xylosyl-(1->3)-[galactosyl-(1->2)]-glucuronide] | 14.06 | 479.248 | C47H72O20 | 2.06349 | 0.32061 | −1.6411 | <0.001 | HMDB0033406 | + |
| Aspartylphenylalanine | 1.33 | 279.09845 | C13H16N2O5 | 1.84875 | 0.27591 | −1.8577 | <0.001 | HMDB0000706 | - |
| L-Histidine | 1.33 | 154.06227 | C6H9N3O2 | 1.8051 | 0.4009 | −1.3187 | <0.001 | HMDB0000177 | - |
| Pyridinoline | 1.32 | 427.21866 | C18H28N4O8 | 1.7665 | 0.40468 | −1.3051 | <0.001 | HMDB0000851 | - |
| 5-hydroxylysine | 11.39 | 161.10051 | C6H14N2O3 | 1.66697 | 0.47622 | −1.0703 | <0.001 | HMDB0000450 | - |
| L-glutamic acid | 1.06 | 146.04601 | C5H9NO4 | 1.64934 | 0.51228 | −0.96499 | <0.001 | HMDB0000148 | - |
| Hydrogen carbonate | 1.44 | 60.9925 | CH2O3 | 1.62898 | 0.58709 | −0.76835 | <0.001 | HMDB0000595 | - |
| L-phenylalanine | 7.39 | 166.08415 | C9H11NO2 | 1.62402 | 2.0901 | 1.0636 | <0.001 | HMDB0000159 | + |
| Trans-trans-Muconic acid | 1.45 | 140.97822 | C6H6O4 | 1.59533 | 0.53257 | −0.90896 | <0.001 | HMDB0002349 | - |
| Taurocholic acid | 20.77 | 514.26972 | C26H45NO7S | 1.5798 | 2.2144 | 1.1469 | <0.001 | HMDB0000036 | - |
| Disulfiram | 1.5 | 294.904 | C10H20N2S4 | 1.56751 | 0.61107 | −0.7106 | <0.001 | HMDB0014960 | - |
| Citric acid | 1.43 | 190.95495 | C6H8O7 | 1.5526 | 0.54732 | −0.86954 | 0.0049857 | HMDB0000094 | - |
| Dimercaprol | 1.45 | 122.96761 | C3H8OS2 | 1.54495 | 0.52417 | −0.9319 | <0.001 | HMDB0015677 | - |
| Argininic acid | 1.15 | 174.0885 | C6H13N3O3 | 1.53498 | 0.5726 | −0.80439 | 0.014188 | HMDB0003148 | - |
| Ursocholic acid | 22.41 | 407.24778 | C24H40O5 | 1.53168 | 1.8474 | 0.88546 | <0.001 | HMDB0000917 | - |
| Methylmalonic acid | 1.18 | 117.01943 | C4H6O4 | 1.52339 | 0.42889 | −1.2213 | <0.001 | HMDB0000202 | - |
| Nicotine glucuronide | 16.8 | 337.14296 | C16H22N2O6 | 1.50428 | 2.2215 | 1.1515 | <0.001 | HMDB0001272 | - |
| L-Kynurenine | 1.32 | 207.08727 | C10H12N2O3 | 1.48824 | 0.46308 | −1.1107 | <0.001 | HMDB0000684 | - |
| 2-hydroxyethinylestradiol | 11.97 | 311.16896 | C20H24O3 | 1.47693 | 2.9752 | 1.573 | <0.001 | HMDB0061027 | - |
| Oleoylcarnitine | 22.06 | 424.33074 | C25H47NO4 | 1.45757 | 2.0335 | 1.024 | <0.001 | HMDB0005065 | - |
| Retinyl beta-glucuronide | 22.05 | 461.30177 | C26H38O7 | 1.45534 | 2.0624 | 1.0443 | <0.001 | HMDB0010340 | - |
| N-a-Acetyl-L-arginine | 11.97 | 215.10839 | C8H16N4O3 | 1.4469 | 0.53088 | −0.91355 | <0.001 | HMDB0004620 | - |
| Cyanate | 1.3 | 44.0489 | CHNO | 1.43683 | 1.8665 | 0.90033 | <0.001 | HMDB0002078 | + |
| 10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide | 20.76 | 489.24827 | C24H42O10 | 1.43271 | 2.0631 | 1.0448 | <0.001 | HMDB0060120 | - |
| Biotin | 11.97 | 243.10362 | C10H16N2O3S | 1.42499 | 0.60751 | −0.71902 | 0.0018047 | HMDB0000030 | - |
| 2-arachidonylglycerol | 19.72 | 377.27343 | C23H38O4 | 1.41697 | 0.55461 | −0.85046 | 0.0046278 | HMDB0004666 | - |
| Beta-Alanine | 1.18 | 88.04025 | C3H7NO2 | 1.41179 | 0.55975 | −0.83715 | 0.0059028 | HMDB0000056 | - |
| Indolelactic acid | 1.35 | 204.06539 | C11H11NO3 | 1.39434 | 0.48593 | −1.0412 | 0.0018691 | HMDB0000671 | - |
| Acitretin | 12.45 | 325.18468 | C21H26O3 | 1.39063 | 2.6931 | 1.4293 | <0.001 | HMDB0014602 | - |
| Hippuric acid | 1.32 | 178.0511 | C9H9NO3 | 1.3891 | 0.55416 | −0.85163 | <0.001 | HMDB0000714 | - |
| L-Tryptophan | 1.33 | 203.08273 | C11H12N2O2 | 1.38814 | 0.61765 | −0.69513 | 0.0050668 | HMDB0000929 | - |
| Ribothymidine | 1.14 | 257.07558 | C10H14N2O6 | 1.372 | 0.49838 | −1.0047 | <0.001 | HMDB0000884 | - |
| 3-Hydroxy-cis-5-tetradecenoylcarnitine | 10.26 | 386.27558 | C21H39NO5 | 1.37183 | 0.61797 | −0.6944 | 0.012251 | HMDB0013330 | + |
| N-Acetylornithine | 1.28 | 173.09307 | C7H14N2O3 | 1.36098 | 0.39628 | −1.3354 | <0.001 | HMDB0003357 | - |
| Threonic acid | 1.3 | 159.02767 | C4H8O5 | 1.35864 | 1.9251 | 0.94496 | <0.001 | HMDB0000943 | + |
| Oxalic acid | 1.2 | 88.98794 | C2H2O4 | 1.32474 | 0.50332 | −0.99047 | <0.001 | HMDB0002329 | - |
| Alpha-Tocotrienol | 0.09 | 423.32682 | C29H44O2 | 1.3208 | 1.9807 | 0.98599 | <0.001 | HMDB0006327 | - |
| Acetone | 1.42 | 56.99484 | C3H6O | 1.31729 | 0.54805 | −0.86763 | <0.001 | HMDB0001659 | - |
| 4′-O-Methylepicatechin 7-O-glucuronide | 7.17 | 238.07747 | C23H26O11 | 1.31537 | 1.6712 | 0.74089 | <0.001 | HMDB0029183 | - |
| Glucosylgalactosyl hydroxylysine | 22.13 | 485.32744 | C18H34N2O13 | 1.29406 | 1.6334 | 0.7079 | 0.0012046 | HMDB0000585 | - |
| L-Tyrosine | 1.95 | 180.06682 | C9H11NO3 | 1.29302 | 0.65647 | −0.60719 | <0.001 | HMDB0000158 | - |
| 1-Methylguanosine | 1.3 | 296.10035 | C11H15N5O5 | 1.29055 | 0.60407 | −0.72721 | 0.011676 | HMDB0001563 | - |
| Azelaic acid | 1.34 | 187.09788 | C9H16O4 | 1.29008 | 0.36788 | −1.4427 | <0.001 | HMDB0000784 | - |
| 4-hydroxybenzaldehyde | 1.34 | 121.02957 | C7H6O2 | 1.2664 | 0.47227 | −1.0823 | 0.0023175 | HMDB0011718 | - |
| (S)-3,4-Dihydroxybutyric acid | 1.15 | 119.03508 | C4H8O4 | 1.24485 | 0.6209 | −0.68756 | <0.001 | HMDB0000337 | - |
| Heparan sulfate | 15.06 | 639.98222 | C14H25NO21S3 | 1.22504 | 1.6421 | 0.71556 | <0.001 | HMDB0000693 | + |
| 4-glutathionyl cyclophosphamide | 20.52 | 564.26422 | C17H30Cl2N5O8PS | 1.2227 | 0.6261 | −0.67553 | 0.010508 | HMDB0060387 | - |
| Uric acid | 1.29 | 167.02124 | C5H4N4O3 | 1.19315 | 0.54884 | −0.86554 | <0.001 | HMDB0000289 | - |
| Thiamine pyrophosphate | 17.05 | 424.07522 | C12H19N4O7P2S | 1.16992 | 1.8087 | 0.85496 | <0.001 | HMDB0001372 | - |
| Phenylalanylphenylalanine | 7.97 | 311.14035 | C18H20N2O3 | 1.16405 | 0.60089 | −0.73483 | <0.001 | HMDB0013302 | - |
| Farnesyl pyrophosphate | 1.14 | 381.10138 | C15H28O7P2 | 1.16075 | 0.55865 | −0.83999 | <0.001 | HMDB0000961 | - |
| p-Cresol sulfate | 1.33 | 187.00783 | C7H8O4S | 1.13682 | 0.44465 | −1.1693 | 0.011129 | HMDB0011635 | - |
| 3-hydroxyhexadecadienoylcarnitine | 23.32 | 410.31521 | C23H41NO5 | 1.11251 | 1.8723 | 0.90484 | <0.001 | HMDB0013335 | - |
| Hesperetin 3′,7-O-diglucuronide | 15.05 | 654.99189 | C28H30O18 | 1.10556 | 1.6165 | 0.69291 | <0.001 | HMDB0041742 | + |
| Glucose 6-phosphate | 1.13 | 258.99652 | C6H13O9P | 1.08797 | 0.5463 | −0.87223 | 0.0013207 | HMDB0001401 | - |
| Proline betaine | 1.24 | 144.10164 | C7H13NO2 | 1.08384 | 3.8372 | 1.9401 | <0.001 | HMDB0004827 | + |
| Dopamine | 1.29 | 154.08371 | C8H11NO2 | 1.07989 | 0.66314 | −0.59262 | 0.010018 | HMDB0000073 | + |
| 3′-hydroxy-e,e-caroten-3-one | 15.84 | 567.27116 | C40H54O2 | 1.05843 | 1.5214 | 0.60537 | <0.001 | HMDB0002020 | + |
| 8-hydroxy-deoxyguanosine | 1.24 | 282.08465 | C10H13N5O5 | 1.05832 | 0.63158 | −0.66296 | 0.0109 | HMDB0003333 | - |
| 12(13)Ep-9-KODE | 11.93 | 309.1744 | C18H30O4 | 1.04412 | 1.6818 | 0.75004 | 0.0092977 | HMDB0013623 | - |
| 8-Isoprostane | 19.38 | 279.44382 | C20H40 | 1.03448 | 0.58342 | −0.77739 | 0.00455 | HMDB0004659 | - |
| Maltotetraose | 10.3 | 667.35056 | C24H42O21 | 1.01631 | 0.52038 | −0.94235 | 0.006033 | HMDB0001296 | + |
| Oxypurinol | 1.32 | 151.02635 | C5H4N4O2 | 1.00411 | 0.54446 | −0.8771 | 0.003292 | HMDB0000786 | - |
The metabolites were listed in a decreasing order based on variable importance in the projection values (VIP). p value adjusted by false discovery rate method across all the metabolites within the comparison.