SUPPLEMENTARY TABLE 1.
List of metabolite features detected in the screening process and considered for tandem MS
| Metabolite feature Retention time (min) | Mass/charge (Da) | 16h vs. 04h | 10h vs. 22h | Comparison made 07h vs. 16h | Repeated-measures ANOVA |
|---|---|---|---|---|---|
| 0.31 | 198.94 | 0 | 1 | 0 | 1 |
| 0.31 | 200.97 | 1 | 0 | 0 | 1 |
| 0.33 | 288.92 | 0 | 1 | 0 | 1 |
| 0.34 | 327.05 | 1 | 0 | 0 | 1 |
| 0.34 | 566.89 | 0 | 1 | 0 | 1 |
| 0.34 | 634.88 | 1 | 0 | 0 | 1 |
| 0.34 | 498.9 | 1 | 0 | 0 | 1 |
| 0.38 | 200.86 | 0 | 0 | 0 | 1 |
| 0.38 | 134.02 | 1 | 0 | 0 | 1 |
| 0.39 | 164.03 | 0 | 1 | 0 | 1 |
| 0.41 | 103.01 | 1 | 0 | 0 | 1 |
| 0.41 | 116.07 | 1 | 0 | 0 | 1 |
| 0.41 | 117.08 | 0 | 0 | 0 | 1 |
| 0.41 | 219.03 | 0 | 0 | 0 | 1 |
| 0.41 | 221.01 | 0 | 0 | 0 | 1 |
| 0.41 | 365.11 | 1 | 0 | 1 | 1 |
| 0.41 | 430.7 | 1 | 0 | 0 | 1 |
| 0.41 | 204.12 | 1 | 0 | 1 | 1 |
| 0.43 | 218.14 | 1 | 0 | 0 | 1 |
| 0.43 | 229.16 | 1 | 0 | 1 | 1 |
| 0.43 | 335.92 | 0 | 0 | 1 | 1 |
| 0.44 | 133 | 1 | 0 | 0 | 1 |
| 0.44 | 194.02 | 1 | 0 | 0 | 1 |
| 0.46 | 135 | 1 | 0 | 0 | 1 |
| 0.46 | 150.06 | 1 | 0 | 0 | 1 |
| 0.47 | 182.08 | 1 | 0 | 0 | 1 |
| 0.49 | 149.02 | 1 | 0 | 1 | 1 |
| 0.49 | 132.1 | 0 | 1 | 0 | 1 |
| 0.5 | 337.02 | 1 | 0 | 0 | 1 |
| 0.55 | 226.05 | 1 | 0 | 0 | 1 |
| 0.57 | 254.16 | 0 | 0 | 1 | 1 |
| 0.62 | 168.99 | 1 | 0 | 0 | 1 |
| 1.66 | 254.16 | 0 | 1 | 1 | 1 |
| 1.81 | 103.05 | 1 | 0 | 0 | 1 |
| 1.81 | 107.05 | 1 | 0 | 0 | 1 |
| 1.81 | 120.08 | 0 | 1 | 0 | 1 |
| 1.81 | 131.05 | 1 | 1 | 0 | 1 |
| 1.81 | 149.06 | 0 | 1 | 0 | 1 |
| 1.81 | 166.09 | 1 | 1 | 0 | 1 |
| 1.93 | 232.16 | 1 | 0 | 0 | 1 |
| 2.57 | 257.17 | 1 | 1 | 1 | 1 |
| 2.58 | 235.18 | 1 | 1 | 1 | 1 |
| 2.82 | 260.18 | 1 | 0 | 0 | 1 |
| 2.85 | 251.18 | 1 | 0 | 1 | 1 |
| 3.12 | 185.12 | 1 | 0 | 0 | 1 |
| 3.23 | 286.2 | 1 | 0 | 0 | 1 |
| 3.59 | 310.2 | 0 | 1 | 0 | 1 |
| 3.62 | 288.22 | 0 | 0 | 1 | 1 |
| 3.66 | 363.22 | 0 | 1 | 1 | 1 |
| 3.8 | 361.2 | 0 | 1 | 1 | 1 |
| 4.17 | 585.27 | 0 | 1 | 1 | 1 |
| 4.2 | 243.63 | 0 | 0 | 0 | 1 |
| 4.21 | 464.28 | 0 | 0 | 0 | 1 |
| 4.24 | 252.63 | 0 | 0 | 0 | 1 |
| 4.24 | 412.28 | 1 | 0 | 0 | 1 |
| 4.24 | 430.3 | 1 | 0 | 0 | 1 |
| 4.24 | 448.31 | 0 | 0 | 0 | 1 |
| 4.24 | 488.3 | 1 | 0 | 0 | 1 |
| 4.24 | 504.27 | 0 | 0 | 0 | 1 |
| 4.24 | 510.28 | 0 | 0 | 0 | 1 |
| 4.32 | 316.25 | 0 | 0 | 1 | 1 |
| 4.46 | 416.32 | 1 | 0 | 0 | 1 |
| 4.46 | 552.24 | 0 | 0 | 0 | 1 |
| 4.56 | 470.29 | 0 | 0 | 0 | 1 |
| 4.75 | 583.26 | 0 | 0 | 1 | 1 |
| 4.79 | 244.27 | 0 | 0 | 0 | 1 |
| 4.81 | 207.62 | 0 | 0 | 0 | 1 |
| 4.81 | 226.63 | 1 | 0 | 0 | 1 |
| 4.81 | 235.63 | 0 | 0 | 0 | 1 |
| 4.81 | 244.63 | 1 | 0 | 0 | 1 |
| 4.81 | 414.3 | 1 | 0 | 0 | 1 |
| 4.81 | 432.31 | 1 | 0 | 0 | 1 |
| 4.81 | 450.32 | 0 | 0 | 0 | 1 |
| 4.81 | 472.3 | 0 | 0 | 0 | 1 |
| 4.81 | 488.27 | 1 | 0 | 0 | 1 |
| 4.81 | 494.29 | 1 | 0 | 0 | 1 |
| 4.81 | 504.24 | 1 | 0 | 0 | 1 |
| 4.82 | 368.28 | 0 | 0 | 1 | 1 |
| 4.84 | 344.28 | 0 | 0 | 1 | 1 |
| 4.88 | 251.12 | 0 | 0 | 0 | 1 |
| 4.92 | 450.32 | 1 | 0 | 0 | 1 |
| 4.92 | 472.3 | 1 | 0 | 0 | 1 |
| 4.98 | 415.21 | 1 | 1 | 0 | 1 |
| 4.99 | 286.14 | 1 | 0 | 0 | 1 |
| 4.99 | 437.19 | 1 | 0 | 0 | 1 |
| 4.99 | 453.17 | 1 | 1 | 0 | 1 |
| 5.16 | 387.19 | 0 | 0 | 1 | 1 |
| 5.16 | 409.18 | 0 | 0 | 1 | 1 |
| 5.16 | 425.15 | 0 | 0 | 0 | 1 |
| 5.18 | 370.29 | 0 | 0 | 1 | 1 |
| 5.22 | 432.24 | 1 | 1 | 0 | 1 |
| 5.24 | 107.09 | 0 | 1 | 0 | 1 |
| 5.24 | 119.09 | 1 | 1 | 0 | 1 |
| 5.24 | 135.08 | 1 | 1 | 0 | 1 |
| 5.24 | 160.04 | 1 | 1 | 0 | 1 |
| 5.24 | 227.08 | 1 | 1 | 0 | 1 |
| 5.24 | 233.06 | 0 | 1 | 0 | 1 |
| 5.24 | 281.14 | 1 | 1 | 0 | 1 |
| 5.24 | 295.12 | 1 | 1 | 0 | 1 |
| 5.24 | 300.11 | 1 | 1 | 0 | 1 |
| 5.24 | 367.14 | 1 | 1 | 0 | 1 |
| 5.24 | 380.25 | 0 | 0 | 0 | 1 |
| 5.24 | 397.2 | 1 | 0 | 0 | 1 |
| 5.24 | 415.21 | 1 | 1 | 0 | 1 |
| 5.24 | 434.18 | 1 | 1 | 0 | 1 |
| 5.24 | 437.19 | 1 | 1 | 0 | 1 |
| 5.24 | 453.17 | 1 | 0 | 0 | 1 |
| 5.24 | 499.17 | 1 | 1 | 0 | 1 |
| 5.24 | 129.05 | 1 | 0 | 0 | 1 |
| 5.29 | 253.63 | 1 | 0 | 0 | 1 |
| 5.29 | 468.31 | 0 | 0 | 0 | 1 |
| 5.29 | 490.29 | 0 | 0 | 0 | 1 |
| 5.3 | 299.14 | 1 | 1 | 1 | 1 |
| 5.3 | 585.27 | 1 | 0 | 1 | 1 |
| 5.36 | 476.28 | 1 | 1 | 1 | 1 |
| 5.39 | 278.64 | 0 | 1 | 0 | 1 |
| 5.39 | 500.28 | 1 | 0 | 0 | 1 |
| 5.39 | 518.32 | 0 | 1 | 0 | 1 |
| 5.39 | 540.31 | 0 | 0 | 0 | 1 |
| 5.42 | 290.64 | 1 | 0 | 0 | 1 |
| 5.42 | 564.31 | 1 | 0 | 0 | 1 |
| 5.48 | 299.14 | 0 | 0 | 1 | 1 |
| 5.48 | 585.27 | 0 | 0 | 1 | 1 |
| 5.49 | 494.32 | 0 | 1 | 0 | 1 |
| 5.49 | 516.31 | 1 | 0 | 0 | 1 |
| 5.49 | 513.29 | 1 | 0 | 0 | 1 |
| 5.52 | 643.28 | 0 | 1 | 0 | 1 |
| 5.52 | 603.3 | 0 | 0 | 1 | 1 |
| 5.55 | 372.31 | 1 | 0 | 1 | 1 |
| 5.57 | 337.27 | 0 | 0 | 0 | 1 |
| 5.59 | 475.79 | 1 | 0 | 0 | 1 |
| 5.61 | 184.07 | 0 | 1 | 0 | 1 |
| 5.61 | 385.28 | 0 | 0 | 0 | 1 |
| 5.65 | 398.33 | 0 | 0 | 0 | 1 |
| 5.67 | 284.23 | 0 | 0 | 0 | 1 |
| 5.67 | 516.24 | 1 | 1 | 0 | 1 |
| 5.67 | 497.24 | 1 | 1 | 1 | 1 |
| 5.68 | 455.19 | 0 | 0 | 0 | 1 |
| 5.68 | 460.28 | 1 | 1 | 1 | 1 |
| 5.68 | 473.2 | 1 | 1 | 1 | 1 |
| 5.68 | 478.3 | 1 | 1 | 1 | 1 |
| 5.68 | 500.28 | 1 | 1 | 1 | 1 |
| 5.68 | 526.3 | 0 | 0 | 0 | 1 |
| 5.68 | 471.16 | 0 | 0 | 1 | 1 |
| 5.69 | 548.28 | 0 | 0 | 0 | 1 |
| 5.71 | 520.34 | 1 | 1 | 1 | 1 |
| 5.71 | 542.32 | 0 | 0 | 1 | 1 |
| 5.71 | 590.33 | 1 | 0 | 1 | 1 |
| 5.71 | 798.97 | 0 | 1 | 0 | 1 |
| 5.71 | 799.47 | 0 | 0 | 0 | 1 |
| 5.71 | 279.64 | 1 | 0 | 0 | 1 |
| 5.77 | 580.3 | 0 | 0 | 1 | 1 |
| 5.85 | 318.24 | 0 | 0 | 1 | 1 |
| 5.88 | 313.27 | 0 | 0 | 0 | 1 |
| 5.88 | 436.28 | 1 | 0 | 0 | 1 |
| 5.88 | 454.29 | 1 | 0 | 0 | 1 |
| 5.88 | 476.28 | 1 | 0 | 0 | 1 |
| 5.95 | 546.36 | 0 | 0 | 0 | 1 |
| 5.96 | 339.29 | 1 | 1 | 1 | 1 |
| 5.98 | 400.34 | 1 | 1 | 1 | 1 |
| 6.07 | 457.2 | 1 | 0 | 1 | 1 |
| 6.07 | 462.3 | 1 | 1 | 1 | 1 |
| 6.07 | 475.22 | 1 | 1 | 1 | 1 |
| 6.07 | 480.32 | 1 | 1 | 1 | 1 |
| 6.07 | 502.3 | 1 | 1 | 1 | 1 |
| 6.08 | 520.3 | 0 | 0 | 1 | 1 |
| 6.23 | 405.26 | 1 | 0 | 0 | 1 |
| 6.27 | 426.35 | 1 | 0 | 1 | 1 |
| 6.47 | 428.37 | 0 | 0 | 1 | 1 |
| 6.51 | 459.32 | 1 | 0 | 0 | 1 |
| 6.54 | 504.31 | 0 | 0 | 0 | 1 |
| 6.56 | 273.67 | 0 | 0 | 1 | 1 |
| 6.64 | 419.28 | 1 | 0 | 0 | 1 |
| 6.71 | 294.67 | 0 | 1 | 0 | 1 |
| 6.72 | 550.39 | 0 | 1 | 0 | 1 |
| 6.72 | 572.37 | 0 | 1 | 0 | 1 |
| 6.82 | 147.11 | 0 | 0 | 1 | 1 |
| 6.83 | 650.44 | 1 | 1 | 0 | 1 |
| 6.87 | 672.42 | 1 | 1 | 0 | 1 |
| 6.93 | 268.26 | 1 | 0 | 0 | 1 |
| 6.98 | 279.23 | 1 | 1 | 0 | 1 |
| 7.17 | 329.25 | 1 | 0 | 1 | 1 |
| 7.27 | 285.93 | 0 | 1 | 0 | 1 |
| 7.29 | 350.25 | 0 | 1 | 1 | 1 |
| 7.4 | 563.55 | 0 | 0 | 0 | 1 |
| 7.54 | 163.15 | 0 | 1 | 0 | 1 |
| 7.59 | 455.34 | 0 | 0 | 1 | 1 |
| 7.59 | 354.2 | 1 | 0 | 1 | 1 |
| 7.59 | 395.22 | 0 | 0 | 1 | 1 |
| 7.59 | 561.41 | 0 | 0 | 1 | 1 |
| 7.69 | 339.18 | 1 | 0 | 1 | 1 |
| 7.7 | 669.5 | 1 | 0 | 0 | 1 |
| 7.74 | 284.3 | 1 | 0 | 0 | 1 |
| 7.84 | 381.3 | 0 | 0 | 1 | 1 |
| 7.92 | 298.31 | 0 | 0 | 0 | 1 |
| 8.08 | 780.55 | 1 | 0 | 0 | 1 |
| 8.2 | 299.14 | 1 | 1 | 1 | 1 |
| 8.2 | 584.26 | 0 | 1 | 1 | 1 |
| 8.2 | 585.27 | 0 | 1 | 1 | 1 |
| 8.2 | 583.26 | 0 | 0 | 1 | 1 |
| 8.21 | 581.25 | 0 | 0 | 1 | 1 |
| 8.25 | 389.25 | 0 | 1 | 0 | 1 |
| 8.37 | 312.33 | 0 | 1 | 1 | 1 |
When the feature is significant in a comparison, it is denoted “1” and when it is not, it is denoted “0”.