Table 2.
Identification results of all metabolite compounds in the serum of all subjects.
| NO | tR/min | Mass/Da | E S I † | VIP | Formula | Compound | KEGG ID | MS E F r a g m e n t a t i o n § | Error/ppm | Pathway |
|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 0.61 | 280.0917 | + | 2.51 | C8H20NO6P | Glycerophosphocholine | C00670 | 80.9704, 104.1085, 166.0630, 256.1188 | 1 | Ether lipid & Glycerophospholipid |
| S2 ∗ | 0.70 | 203.0524 | + | 2.82 | C6H12O6 | Monosaccharides | C00137 | 85.0292, 103.0079, 135.0020, 145.0090, 150.9735, 180.9964, 203.0503 | 1 | Galactose, Inositol phosphate metabolism, Starch and sucrose & Glycolysis or Gluconeogenesis |
| S3 | 5.91 | 860.5206 | + | 2.08 | C46H80NO10P | PS(18:0/22:5) | C02737 | 88.0626, 267.2686, 325.6945, 751.4440, 821.5210 | 1 | Glycerophospholipid |
| S4 | 5.99 | 585.37 | + | 1.74 | C33H54O7 | Cholesterol glucuronide | C03033 | 85.0627, 177.1049, 261.1591, 545.3312 | 10 | Starch and sucrose |
| S5 | 6.89 | 842.6057 | + | 1.99 | C44H86NO10P | PS(18:0/20:0) | C02737 | 86.0997, 249.1219, 313.1090, 462.2505, 803.7540 | 3 | Glycerophospholipid |
| S6 | 11.06 | 828.5487 | + | 1.19 | C42H79NO13 | Lactosylceramide (d18:1/12:0) | C01290 | 85.0646, 209.1875, 626.0863, 788.5036 | 3 | Sphingolipid |
| S7 | 12.90 | 318.301 | + | 7.38 | C18H39NO3 | Phytosphingosine | C12144 | 71.0698, 141.1184, 300.2883, 318.3008 | 2 | Sphingolipid |
| S8 | 15.19 | 302.3055 | + | 1.97 | C18H39NO2 | Sphinganine | C00836 | 69.0691, 137.0778, 187.1063, 284.2958, 302.3056 | 0 | Sphingolipid |
| S9 | 16.65 | 544.3407 | + | 3.05 | C26H52NO7P | LysoPC(18:1) | C04230 | 86.0990, 104.1086, 184.0737, 240.0987, 339.2748, 522.3394 | 2 | Glycerophospholipid |
| S10 | 18.13 | 303.2326 | + | 1.7 | C20H30O2 | Retinyl ester | C02075 | 105.0726, 124.9997, 177.1134, 191.1274 | 2 | Retinol |
| S11 | 18.81 | 572.3703 | + | 1.2 | C28H56NO7P | PC(18:1/2:0) | C04598 | 86.1000, 153.1025, 184.0749, 235.1490, 479.3224 | 1 | Ether lipid |
| S12 | 19.18 | 506.3594 | + | 1.07 | C26H52NO6P | LysoPC(p-18:1) | C04230 | 86.0996, 125.0010, 166.0626, 184.0737, 240.1007, 249.1681, 309.3069, 506.3631 | 2 | Glycerophospholipid |
| S13 | 20.06 | 508.3861 | - | 3.2 | C26H56NO6P | LysoPC(o-18:0) | C04317 | 152.9793, 168.2547, 240.0734, 283.4419, 421.3464, 508.3806 | 3 | Ether lipid |
| S14 | 22.81 | 305.2452 | + | 1.19 | C20H32O2 | Arachidonic acid | C00219 | 67.0587, 81.0723, 103.0763, 133.0868, 149.0226, 177.1091, 185.0739, 191.1209, 235.1497 | 0 | Arachidonic acid |
| S15 ∗ | 25.80 | 287.2364 | + | 1.54 | C20H30O | Retinols | C00473 | 79.0569, 105.0711, 121.1011, 133.0850, 149.0295, 185.0760 | 2 | Retinol |
| S16 | 26.79 | 686.4818 | + | 2.62 | C37H68NO8P | PE(18:3/14:0) | C00350 | 183.2750, 261.1780, 476.3340, 686.4854 | 9 | Glycerophospholipid |
| S17 | 27.99 | 782.5671 | + | 3.39 | C42H82NO8P | PC(16:0/18:1) | C00157 | 86.0991, 184.0737, 283.0508, 313.2929, 701.5731 | 0 | Arachidonic acid, Glycerophospholipid & Linoleic acid |
| S18 | 28.41 | 780.5483 | + | 3.08 | C44H78NO8P | PC(20:4/16:1) | C00157 | 86.0996, 184.0748, 285.2657, 345.0710, 597.4855, 762.5735 | 4 | Arachidonic acid, Glycerophospholipid & Linoleic acid |
†ESI+ (+): positive mode of electrospray ionization; ESI− (-): negative mode of electrospray ionization. ∗Identified with reference standards. §Tandem mass spectrum ion mass fragments in MS/MS. The characteristic fragments are highlighted as bold font. The unit of m/z is Th (Thomson).