mz | time | Fold Change (95% CI) | FDR | Meta OR (95% CI) | Meta FDR | Discovery (PEG1) | Replication (PEG2) | LEDD p-value | LEDD FDR | Compound Annotation* |
---|---|---|---|---|---|---|---|---|---|---|
C18 Negative | ||||||||||
232.0282 | 34.8165 | 13.85 (8.73, 21.97) | 3.27E-24 | 1.24 (1.18, 1.29) | 1.71E-17 | 1.05E-16 | 1.15E-05 | 8.70E-37 | 8.90E-34 | Dopamine 3-O-sulfate2,3 |
210.0772 | 35.9778 | 3.49 (2.81, 4.34) | 3.27E-24 | 1.72 (1.53, 1.94) | 1.09E-16 | 4.49E-15 | 2.33E-07 | 3.17E-76 | 6.48E-73 | 3-O-Methyldopa1,2,3 |
128.0353 | 30.6303 | 1.25 (1.18, 1.32) | 5.61E-11 | 3.79 (2.60, 5.54) | 3.51E-09 | 4.86E-07 | 1.42E-08 | 1.84E-01 | 7.09E-01 | Pyroglutamic acid/ Pyrrolidonecarboxylic acid1,3 |
192.0305 | 24.1011 | 1.86 (1.58, 2.18) | 3.43E-11 | 1.55 (1.36, 1.76) | 1.81E-08 | 7.84E-10 | 4.42E-03 | 2.44E-26 | 1.67E-23 | Dopachrome2,3 |
129.0192 | 33.8177 | 0.79 (0.73, 0.86) | 2.17E-06 | 0.47 (0.36, 0.61) | 7.32E-06 | 6.14E-04 | 9.36E-07 | 5.10E-02 | 5.24E-01 | Itaconate (Itaconic acid)1,3 |
435.2514 | 167.2708 | 1.44 (1.25, 1.65) | 3.94E-05 | 1.62 (1.36, 1.92) | 8.20E-06 | 1.01E-04 | 8.85E-05 | 1.09E-02 | 3.42E-01 | LPA(0:018:1(9Z)); LPA(18:1(9Z)0:0); DHAP(18:0)3 |
199.9693 | 28.4295 | 1.56 (1.39, 1.75) | 3.43E-11 | 1.56 (1.32, 1.83) | 1.49E-05 | 7.10E-05 | 2.95E-10 | 1.29E-01 | 6.33E-01 | Cysteine-S-sulfate3 |
145.0143 | 28.1639 | 1.22 (1.11, 1.35) | 1.75E-03 | 1.61 (1.31, 1.98) | 7.78E-04 | 9.43E-04 | 2.79E-04 | 5.46E-02 | 5.32E-01 | Oxoglutaric acid1,2,3 |
146.0459 | 29.4772 | 1.19 (1.10, 1.28) | 5.47E-04 | 1.86 (1.40, 2.46) | 1.26E-03 | 2.98E-03 | 4.24E-04 | 7.60E-02 | 5.94E-01 | Glutamic acid2,3 |
283.0821 | 30.1765 | 2.52 (1.67, 3.81) | 7.82E-04 | 1.10 (1.05, 1.15) | 3.56E-03 | 3.63E-04 | 5.57E-02 | 8.07E-01 | 9.66E-01 | p-Cresol glucuronide3 |
256.0936 | 28.4837 | 1.80 (1.39, 2.35) | 7.82E-04 | 1.14 (1.06, 1.22) | 7.97E-03 | 4.35E-03 | 2.03E-05 | 7.59E-02 | 5.94E-01 | Glycerophosphocholine3 |
107.0502 | 34.5396 | 1.32 (1.16, 1.52) | 2.80E-03 | 1.29 (1.13, 1.47) | 1.08E-02 | 5.43E-03 | 7.76E-03 | 2.44E-01 | 7.52E-01 | p-Cresol3 |
267.0723 | 32.8807 | 0.70 (0.58, 0.84) | 4.15E-03 | 0.82 (0.74, 0.92) | 1.36E-02 | 1.67E-02 | 3.13E-05 | 2.85E-02 | 4.51E-01 | Inosine2,3 |
148.0405 | 31.5075 | 1.46 (1.24, 1.72) | 3.80E-04 | 1.27 (1.12, 1.45) | 1.41E-02 | 1.12E-02 | 2.23E-03 | 4.38E-20 | 1.49E-17 | 5,6-Dihydroxyindole2,3 |
187.0071 | 35.7939 | 1.35 (1.17, 1.57) | 3.50E-03 | 1.24 (1.10, 1.39) | 1.77E-02 | 1.03E-02 | 1.06E-02 | 3.46E-01 | 8.40E-01 | p-Cresol sulfate3 |
151.0514 | 33.6125 | 0.70 (0.58, 0.85) | 1.01E-04 | 0.84 (0.77, 0.93) | 2.21E-02 | 8.23E-03 | 2.32E-02 | 5.50E-01 | 9.03E-01 | N1-Methyl-4-pyridone-5-carboxamide3 |
172.9914 | 34.1845 | 0.79 (0.67, 0.93) | 6.08E-02 | 0.83 (0.74, 0.93) | 3.21E-02 | 4.29E-02 | 4.95E-03 | 3.51E-01 | 8.42E-01 | Phenol sulphate3 |
299.2014 | 200.4142 | 1.46 (1.19, 1.79) | 8.99E-03 | 1.16 (1.06, 1.26) | 3.34E-02 | 8.45E-02 | 1.82E-04 | 1.21E-02 | 3.51E-01 | all-trans-Retinoic acid1,3 |
189.0029 | 34.3209 | 1.40 (1.17, 1.69) | 8.99E-03 | 1.17 (1.06, 1.29) | 3.98E-02 | 3.58E-02 | 1.26E-02 | 2.64E-01 | 7.82E-01 | Oxalosuccinate2,3 |
HILIC Positive | ||||||||||
212.0917 | 60.9225 | 35.1 (23.0, 53.4) | 1.51E-50 | 1.43 (1.35, 1.52) | 4.04E-31 | 1.08E-28 | 5.49E-08 | 3.32E-70 | 9.03E-67 | 3-O-Methyldopa3 |
185.1285 | 46.3928 | 0.75 (0.69, 0.81) | 5.21E-10 | 0.42 (0.32, 0.54) | 3.05E-08 | 1.34E-07 | 3.79E-05 | 2.37E-07 | 1.61E-04 | 4-Methoxytyramine3 |
510.3557 | 47.829 | 1.16 (1.11, 1.22) | 5.77E-08 | 4.06 (2.47, 6.65) | 1.59E-05 | 8.16E-04 | 1.52E-08 | 1.30E-02 | 2.78E-01 | LysoPC(17:0); LysoPE(0:020:0); LysoPE(20:00:0)3 |
522.3553 | 48.282 | 1.17 (1.11, 1.22) | 5.77E-08 | 3.85 (2.37, 6.27) | 1.79E-05 | 3.98E-03 | 5.78E-09 | 8.25E-03 | 2.49E-01 | LysoPC(18:1(9Z)); LysoPC(18:1(11Z))3 |
494.3237 | 49.3839 | 1.15 (1.08, 1.21) | 1.86E-04 | 2.41 (1.64, 3.54) | 1.16E-03 | 1.04E-02 | 4.02E-06 | 9.77E-01 | 9.98E-01 | LysoPC(16:1(9Z))3 |
149.0597 | 60.1071 | 1.17 (1.12, 1.23) | 5.77E-08 | 3.05 (1.85, 5.03) | 1.83E-03 | 4.75E-02 | 1.77E-09 | 5.37E-19 | 4.87E-16 | 3-Methoxy-4-hydroxyphenylacetaldehyde2 |
148.0604 | 89.4789 | 1.20 (1.10, 1.30) | 2.93E-03 | 1.63 (1.29, 2.08) | 5.88E-03 | 1.10E-02 | 8.96E-05 | 1.71E-01 | 6.41E-01 | L-Glutamate1,3 |
291.0693 | 63.1794 | 0.43 (0.28, 0.66) | 6.96E-03 | 0.91 (0.87, 0.96) | 9.37E-03 | 2.49E-02 | 6.93E-09 | 2.01E-01 | 6.68E-01 | Inosine2 |
205.0972 | 59.8331 | 0.92 (0.88, 0.96) | 1.40E-02 | 0.46 (0.30, 0.71) | 2.06E-02 | 3.15E-03 | 4.40E-02 | 7.25E-01 | 9.39E-01 | D-Tryptophan2,3 |
244.1542 | 37.5565 | 0.82 (0.74, 0.92) | 2.23E-02 | 0.75 (0.64, 0.89) | 2.62E-02 | 7.84E-03 | 2.02E-02 | 7.77E-01 | 9.50E-01 | Tiglylcarnitine3 |
620.5915 | 68.302 | 1.15 (1.07, 1.24) | 9.81E-03 | 1.46 (1.15, 1.86) | 5.05E-02 | 5.77E-02 | 1.62E-03 | 2.66E-01 | 7.40E-01 | Cer(d18:122:1(13Z))3 |