Table 3.
Discriminant Serum Metabolites Between Normal and Pathological Samples: Negative Ion Mode.
| m/z | RT | Tentative assessment | Adduct | Mass error | Chemical formula | Fragments | FDRa | Post hoc testb |
|---|---|---|---|---|---|---|---|---|
| 327.232 | 0.68 | Docosahexaenoic acid | M-H | 3 | C22H32O2 | 0.436 | ||
| 367.158 | 0.71 | Sulphated steroid hormone | M-H | 1 | C19H28O5S | 9.28E-06 | Healthy-CCA; healthy-HCC; STRI-healthy | |
| 369.173 | 0.73 | Sulphated steroid hormone | M-H | 3 | C19H30O5S | 0.0006 | Healthy-CCA; healthy-HCC | |
| 151.026 | 1.23 | Xanthine | M-H | 0 | C5H4N4O2 | 0.423 | ||
| 103.040 | 1.99 | Hydroxyisobutyrate | M-H | 0 | C4H8O3 | 83.0, 59.0 | 0.933 | |
| 135.031 | 2.23 | Hypoxanthine | M-H | 2 | C5H4N4O | 0.022 | Healthy-HCC | |
| Phospholipid species | ||||||||
| 790.535 | 4.42 | Phospholipid | M-H | 5 | C45H78NO8P | 5.01E-05 | HCC-CCA; healthy-CCA; STRI-CCA | |
| 766.537 | 4.44 | Phospholipid | M-H | 2 | C43H78NO8P | 0.030 | HCC-CCA; healthy-CCA; STRI-CCA | |
| 762.506 | 4.45 | Phospholipid | M-H | 2 | C43H74NO8P | 0.002 | HCC-CCA; healthy-CCA; STRI-CCA | |
| 878.587 | 4.80 | Phospholipid | M-H | 5 | C49H86NO10P | 0.002 | HCC-CCA; healthy-CCA; STRI-HCC; STRI-healthy | |
| 850.558 | 4.83 | Phospholipid | M-H | 2 | C47H82NO10P | 0.021 | STRI-HCC | |
| 826.558 | 4.85 | Phospholipid | M-H | 2 | C45H82NO10P | 0.142 | ||
| 828.572 | 4.88 | Phospholipid | M-H | 4 | C45H84NO10P | 0.208 | ||
| 802.558 | 4.91 | Glycerophosphocholine (16:0/18:2) | M-H | 2 | C43H82NO10P | 742.5, 279.2, 255.2 | 0.373 | |
| 804.572 | 4.91 | Phospholipid | M-H | 4 | C43H84NO10P | 8.82E-05 | Healthy-CCA; healthy-HCC; STRI-healthy | |
| 776.542 | 4.94 | Phospholipid | M-H | 3 | C41H80NO10P | 0.031 | Healthy-CCA; healthy-HCC; STRI-healthy | |
| 564.330 | 6.12 | Lysophosphatidylcholines (18:2) | M-H | 0 | C26H50NO7P | 0.016 | Healthy-CCA; healthy-HCC | |
| Bile acid species | ||||||||
| 514.284 | 4.69 | Taurocholic acid | M-H | 0 | C26H45NO7S | 0.411 | ||
| 448.306 | 4.93 | Glycoursodeoxycholic acid | M-H | 1 | C26H43NO5 | 0.118 | ||
| 464.301 | 5.79 | Glycocholic acid | M-H | 1 | C26H43NO6 | 0.356 | ||
ANOVA, analysis of variance; CCA, cholangiocarcinoma; FDR = false discovery rate; HCC, hepatocellular carcinoma; RT = retention time; STRI, benign biliary stricture group.
a
FDR-adjusted P-value (or q-value) calculated using one-way ANOVA and Tukey's post hoc test.
b
Groups showing statistically significant differences (FDR-adjusted P-value < 0.05); increasing trends are highlighted in bold.