Table 4 Results of tandem MS/MS analyses of features associated with case-control status
From: Untargeted lipidomic features associated with colorectal cancer in a prospective cohort
Feature ID | Observed m/z | Ret. time (s) | Prominent MS2 fragments with possible fragment IDs | Putative ID | Species | Molecular formula | Δ ppm |
|---|---|---|---|---|---|---|---|
235 | 391.2832 | 596.4 | 347.2961(loss of CO2), 197.0725 ([C10H13O4]-) | possible fatty acid | [M-H]- | C24H40O4 | 4.22 |
4250 | 453.3592 | 605.5 | 59.0131, 409.3687 (loss of CO2), 391.3568 (loss of CO2 and H2O), 279.2336 ([C18H31O2]-), 435.3462 (loss of H2O) | possible ULCFA | [M-H]- | C27H50O5 | −2.76 |
4294 | 467.3744 | 605.6 | 449.3639 (loss of H2O), 263.2368 ([C18H31O]-), 423.3842 (loss of CO2), 162.8392, 405.3724 (loss of CO2 and H2O) | ULCFA 468 | [M-H]- | C28H52O5 | −1.56 |
5080 | 519.1965 | 595.9 | No MS2 spectra | unknown | Â | Â | Â |
3207 | 531.1558 | 563.9 | 481.3110, 256.2357 | unknown | Â | Â | Â |
6054 | 551.1781 | 612.3 | 478.2903, 515.1326 (loss of 2 H2O;), 253.2165 ([C16H29O2]-) | possible ceramide | Â | Â | Â |
839 | 577.2698 | 596.8 | No MS2 spectra | unknown | Â | Â | Â |
5749 | 882.6393 | 718.2 | 124.0075, 822.6453 (loss of acetate) | unknown | [M + HAc-H]- |  |  |
14,963 | 907.4806 | 617.6 | No MS2 spectra | unknown | Â | Â | Â |