Table 1.
Biomarkers selected by Orthogonal Partial Least Squares Discriminant Analysis, elucidated by HRMS.
| Groups | Molecule | Adduct | ID | Experimental mass | Theoretical mass | Error (ppm) |
|---|---|---|---|---|---|---|
| CT | Cer(d18:1/25:0) | [M + Cl]- | MID83713/MID 7210/HMDB04957 | 698.6230 | 698.6223 | −1.0020 |
| CF | 2,3-dimethyl-3-hydroxy-glutaric acid | [M + Cl]- | MID45921/LMFA01170081/HMDB02025 | 211.0375 | 211.0379 | 1.8954 |
| Thyrotropin-releasing hormone | [M + Cl]- | MID44807/HMDB05763 | 397.1402 | 397.1397 | −1.2590 | |
| 19-(R)-hydroxy-PGF1α | [M + Cl]- | MID36115/LMFA03010038 | 407.2212 | 407.2206 | −1.4734 | |
| 7beta-Hydroxy-3-oxo-5beta-cholan-24-oic acid | [M + Cl]- | MID84475/LMST04010161/HMDB00503 | 425.2469 | 425.2464 | −1.1758 | |
| 7alpha-Hydroxy-3,12-dioxochola-1,4-dien-24-oic acid and/or 3,7,12-Trioxochol-5-en-24-oic acid and/or 3,7,12-Trioxochol-4-en-24-oic acid and/or 3,7,12-Trioxo-5-beta-chol-1-en-24-oic acid | [M + Cl]- | MID84697/LMST04010391; MID84671/LMST04010364; MID84670/LMST04010363; MID84669/LMST04010362 | 435.1939 | 435.1944 | 1.1489 | |
| PA(18:4/0:0) | [M + Cl]- | MID82343/LMGP10050024 | 465.1809 | 465.1814 | 1.0748 | |
| DG(20:3/14:0/0:0) and/or DG(16:0/18:3/0:0) | [M-H]− | MID58977/HMDB07472; MID58733/HMDB07104 | 589.4839 | 589.4837 | −0.3393 |
Negative ion mode.
Cer, ceramide; DG, diacylglycerol; PA, phosphatidic acid; PGF1α, prostaglandin F1α; CF, cystic fibrosis; CT, control.