Table 2.
Potential biomarkers confirmed by MS/MS. The table lists metabolites that showed significant change in the relative abundance in EC tissues compared to controls. (m/z = mass/charge; ppm = parts per million; RT = retention time; p-v = p-value; FC = fold change; FDR = false discovery rate; AUC = area under the curve).
| Metabolite | m/z | Mass error (ppm) | RT (min) | In EC compared to Control | FC (T/C) | p-v | FDR | AUC | Formula | Ionization mode | Major CID fragments |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Picolinic acid | 122.02446 | 2 | 0.6499 | ↓ | 0.1834 | 3.07E-03 | 3.47E-03 | 0.8275 | C6H5NO2 | Negative | 107.01, 105.02, 87.12, 81.53 |
| Linoleic acid | 279.2320 | 3 | 6.9054 | ↑ | 3.2817 | 2.33E-02 | 2.33E-02 | 0.6772 | C18H32O2 | Negative | 240.99, 170.99, 96.96 |
| Vaccenic acid | 281.2482 | 1 | 7.3972 | ↓ | 0.12817 | 1.65E-07 | 4.73E-07 | 0.6352 | C18H34O2 | Negative | 94.99, 96.96, 100.99, 126.90 |
| Arachidonic Acid (peroxide free) | 303.2325 | 1 | 6.8246 | ↓ | 0.29314 | 9,94E-04 | 1.30E-03 | 0.6439 | C20H32O2 | Negative | 259.25, 216.99, 205.19 |
| 5,8,11-eicosatrienoic acid | 305.2481 | 1 | 7.1599 | ↑ | 19.139 | 2.28E-05 | 4.09E-05 | 0.6189 | C20H34O2 | Negative | 216.99, 287.00, 216.98, 1165.93, 78.98 |
| PE(P-16:0/0:0) | 436.2827 | 1 | 5.8143 | ↑ | 8.4545 | 1.82E-03 | 2.24E-03 | 0.7984 | C21H44NO6P | Negative | 78.96, 140.01, 196.03 |
| PE(18:0/0:0) | 480.3092 | 0 | 6.3049 | ↑ | 11.4850 | 7.95E-04 | 1.07E-03 | 0.8246 | C23H48NO7P | Negative | 96.96, 140.01, 196.04, 283.27 |
| PG(22:6/0:0) | 555.2716 | 2 | 5.6562 | ↑ | 5.2860 | 4.68E-03 | 5.16E-03 | 0.8024 | C28H45O9P | Negative | 170.98, 283.24, 327.23 |
| UDP-N-acetyl-D-galactosamine | 606.07389 | 0 | 0.5454 | ↑ | 59.8910 | 4.41E-06 | 9.15E-06 | 0.8695 | C17H27N3O17 P2 | Negative | 111.0222, 158.92, 176.93, 282.04, 362.00, 385.00 |
| PE(16:1/P-18:1) | 698.5116 | 2 | 9.5703 | ↑ | 2.9631 | 9.80E-03 | 1.05E-02 | 0.7232 | C39H74NO7P | Negative | 78.96, 140.00, 253.21, 281.23 |
| PA (18:0/18:1) | 701.5236 | 0 | 9.8145 | ↓ | 0.1377 | 3.47E-06 | 7.85E-06 | 0.9056 | C38H75N2O7P | Negative | 281.25, 283.25, 419.25, 437.28 |
| 1-Palmitoyl-2-linoleoyl PE | 714.5078 | 0 | 9.4018 | ↑ | 14.4588 | 1.16E-04 | 1.92E-04 | 0.8549 | C39H74NO8P | Negative | 140.01, 255.23, 279.22 |
| PE(18:1/16:0) | 716.5231 | 0 | 9.2768 | ↑ | 20.1049 | 6.31E-04 | 8.75E-04 | 0.8491 | C39H76NO8P | Negative | 140.01, 196.04, 281.25 |
| PE(18:4/P-18:1) | 720.4964 | 1 | 9.8168 | ↑ | 12.3568 | 1.50E-04 | 2.39E-04 | 0.859 | C41H72NO7P | Negative | 259.20, 581.49 |
| PE(18:0/18:3) | 740.5213 | 3 | 9.4586 | ↑ | 2.4862 | 8.10E-07 | 2.18E-06 | 0.8823 | C41H76NO8P | Negative | 140.01, 283.24, 482.32 |
| PE(18:1/18:1) | 742.5388 | 0 | 9.4276 | ↑ | 86.8130 | 2.11E-06 | 5.04E-06 | 0.9324 | C41H78NO8P | Negative | 140.01, 281.24, 460.28, 478.30 |
| PG(O-16:0/20:1) | 761.5677 | 3 | 9.1881 | ↑ | 2.4041 | 3.40E-04 | 5.04E-04 | 0.8392 | C42H83O9P | Negative | 152.99, 255.23, 391.20, 465.25 |
| PE(16:0/22:6) | 762.5106 | 3 | 9.9369 | ↑ | 2.5258 | 2.95E-04 | 4.53E-04 | 0.8322 | C43H74NO8P | Negative | 140.01, 255.23, 283.24, 327.23, 452.27 |
| PE(22:6/P-18:1) | 772.5278 | 1 | 9.3001 | ↓ | 0.2313 | 2.17E-03 | 2.59E-03 | 0.7861 | C45H76NO7P | Negative | 140.01, 283.24, 327.23, 444.28, 462.29 |
| PS(13:0/22:1) | 774.5303 | 1 | 8.9030 | ↑ | 76.5521 | 2.09E-09 | 1.12E-08 | 0.9307 | C41H78NO10P | Negative | 152.99, 491.31, 687.49 |
| PE(18:1/22:6) | 788.5258 | 2 | 9.1145 | ↑ | 8.9976 | 9.22E-05 | 1.59E-04 | 0.8939 | C45H76NO8P | Negative | 78.95 140.01, 152.99, 281.24, 283.26, 327.23, 460.26, 478.29, 506.26 |
| PE(20:1/22:6) | 816.5526 | 2 | 8.9397 | ↓ | 0.5173 | 2.94E-12 | 2.53E-11 | 0.979 | C47H80NO8P | Negative | 78.95, 152.99, 283.25, 309.27, 506.32 |
| PI(16:0/18:1) | 835.5348 | 0 | 9.7641 | ↑ | 20.4232 | 5.08E-06 | 9.93E-06 | 0.8881 | C43H81O13P | Negative | 78.95, 152.99, 281.25, 391.22, 553.29, 579.29 |
| PG(19:0/22:4) | 839.5768 | 4 | 9.8027 | ↓ | 0.4242 | 4.47E-06 | 9.15E-06 | 0.8753 | C47H85O10P | Negative | 78.95, 152.99, 331.26 |
| PI(18:1/18:1) | 861.5505 | 0 | 9.7810 | ↑ | 72.7961 | 1.00E-07 | 3.07E-07 | 0.9237 | C45H83O13P | Negative | 152.99, 223.00, 241.00, 579.30, 597.29 |
| PI(14:0/22:1) | 863.5645 | 1 | 9.8451 | ↑ | 60.5400 | 8.37E-08 | 2.88E-07 | 0.9161 | C45H85O13P | Negative | 78.96, 152.99, 241.01 |
| PI(16:0/22:3) | 887.5644 | 1 | 8.3686 | ↑ | 56.9735 | 6.90E-13 | 9.89E-12 | 0.7633 | C47H85O13P | Negative | 78.95, 152.99, 241.01, 553.24 |
| Inosine | 267.07301 | 1 | 0.4075 | ↓ | 0.1724 | 2.68E-03 | 3.11E-03 | 0.7984 | C10H12N4O5 | Negative | 135.03, 108.02, 92.03 |
| Palmitic amide | 256.2643 | 3 | 1.5642 | ↓ | 0.1359 | 4.10E-13 | 8.82E-12 | 0.8695 | C16H33NO | Positive | 158.154, 144.1381, 116.1068, 102.0914, 88.0753, 74.0598, 57.06 |
| Oleamide | 282.2804 | 4 | 1.6536 | ↓ | 0.9586 | 7.55E-09 | 3.61E-08 | 0.8403 | C18H35NO | Positive | 265.25, 247.242, 135.117, 97.102, 83.0853, 69.07 |
| Stearamide | 284.2957 | 3 | 2.21027 | ↓ | 0.8763 | 1.03E-14 | 4.43E-13 | 0.8648 | C18H37NO | Positive | 228.23, 200.20, 186.18, 172.17, 144.13, 116.10, 102.09, 88.07, 74.06 |
| 13Z-Docosenamide | 338.3427 | 2 | 8.8864 | ↓ | 0.1942 | 1.94E-10 | 1.39E-09 | 0.8726 | C22H43NO | Positive | 321.3156, 303.3065, 149.1326, 135.117, 97.10, 83.08, 69.07 |
| 3-Deoxyvitamin D3 | 369.3527 | 3 | 12.7020 | ↑ | 14.4965 | 1.54E-06 | 3.90E-06 | 0.8619 | C27H44 | Positive | 287.26, 233.22, 215.18, 161.13, 147.11, 133.10, 109.10, 81.06, 67.05 |
| PC(16:0/0:0) | 496.3409 | 2 | 5.6375 | ↑ | 91.6590 | 1.93E-02 | 1.98E-02 | 0.7051 | C24H50NO7P | Positive | 478.32, 184.07, 166.06, 125.00, 104.10, 86.09, 60.08 |
| Glu Phe Arg Trp | 637.3067 | 3 | 1.2381 | ↓ | 0.2823 | 7.91E-06 | 1.48E-05 | 0.866 | C31H40N8O7 | Positive | 83.05, 147.11, 163.01, 239.04, 337.02, 393.07, 469.12, 525.17, 581.23 |
| PC(14:0/18:2) | 730.5416 | 4 | 8.9420 | ↑ | 286.1312 | 9.26E-10 | 5.69E-09 | 0.9312 | C40H76NO8P | Positive | 184.07, 242.11, 285.24 |
| PC(18:1/14:0) | 732.5552 | 1 | 7.6818 | ↑ | 4.9261 | 2.68E-12 | 2.53E-11 | 0.8275 | C40H78NO8P | Positive | 86.09, 184.07, 549.48 |
| PC(16:0/20:5) | 780.5545 | 0 | 8.8476 | ↑ | 40.7199 | 6.95E-08 | 2.72E-07 | 0.9161 | C44H78NO8P | Positive | 88.11, 184.07, 255.21, 393.24 |
| PC(16:0/20:4) | 782.5708 | 1 | 6.7811 | ↑ | 6.6011 | 1.17E-02 | 1.23E-02 | 0.6482 | C44H80NO8P | Positive | 86,09, 184.0, 125.00, 258.10, 313.27, 419.2485, 478.3295, 496.34, 526.32, 599.5016 |
| PC(16:0/22:6) | 806.5709 | 1 | 7.2133 | ↑ | 284.1474 | 1.52E-03 | 1.92E-03 | 0.7885 | C46H80NO8P | Positive | 184.07, 267.21, 478.32, 550.32, 623.50 |
| PC(18:0/20:2) | 814.6337 | 2 | 9.9895 | ↑ | 10.9063 | 3.56E-04 | 5.10E-04 | 0.7925 | C46H88NO8P | Positive | 184.07, 263.27, 341.30, 508.37 |
| PC(18:1/22:6) | 832.5861 | 1 | 9.8159 | ↑ | 9.9810 | 8.71E-08 | 2.88E-07 | 0.8922 | C48H82NO8P | Positive | 184.07, 522,35, 568,33 |