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. 2022 Sep 6;10:969770. doi: 10.3389/fchem.2022.969770

TABLE 3.

Potential biomarker from primarily involved six metabolic pathways.

no name molecular formula adduct observed mass exact mass Mass error (ppm) rt (min) VIP value fold change p value metabolic pathway
M1 Cholesterol C27H46O [M-H2O + H] + 369.3508 386.3548 -1.9 16.58 10.04 7.69 2.20 × 10−4 Bile acid biosynthesis
M2 Cholic acid C24H40O5 [M-H2O + H] + 391.2834 408.2875 -2.0 16.32 9.22 2.55 4.05 × 10−3 Bile acid biosynthesis
M3 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane C27H48O3 [M + Na] + 443.3513 420.3603 4.1 13.16 3.89 362.98 1.58 × 10−13 Bile acid biosynthesis
M4 4-Acetamidobutanoic acid C6H11NO3 [M-H2O + H] + 128.0704 145.0738 -0.8 1.52 3.64 2.37 3.61 × 10−5 Arginine and Proline Metabolism
M5 L-Proline C5H9NO2 [M + H] + 116.0704 115.0633 -1.7 1.29 2.99 2.40 8.91 × 10−9 Arginine and Proline Metabolism
M6 L-4-Hydroxyglutamate semialdehyde C5H9NO4 [M + H] + 148.0601 147.0531 -2.0 1.29 2.95 1.99 3.89 × 10−11 Arginine and Proline Metabolism
M7 L-Glutamine C5H10N2O3 [M + H] + 147.0762 146.0691 -1.4 1.31 2.92 2.33 2.66 × 10−10 Arginine and Proline Metabolism
M8 LysoPC(P-18:0/0:0) C26H54NO6P [M + H] + 508.3757 507.3688 -0.8 11.84 2.87 3.29 3.82 × 10−9 Linoleate metabolism
M9 13-Hpode C18H32O4 [M + Na] + 335.2210 312.2301 5.1 6.35 2.74 23.04 1.68 × 10−11 Linoleate metabolism
M10 5′-Methylthioadenosine C11H15N5O3S [M + H] + 298.0962 297.0895 -2.0 1.54 2.73 28.55 1.92 × 10−12 Arginine and Proline Metabolism
M11 Palmitic acid C16H32O2 [M + Na] + 279.2312 256.2402 6.4 11.18 2.53 23.17 1.08 × 10−11 De novo fatty acid biosynthesis
M12 L-Methionine C5H11NO2S [M + H] + 150.0581 149.0510 -1.3 1.32 2.42 3.63 1.41 × 10−8 Arginine and Proline Metabolism
M13 3a,7a-Dihydroxy-5b-cholestan-26-al C27H46O3 [M + Na] + 441.3364 418.3446 5.9 14.93 2.28 241.46 4.33 × 10−10 Bile acid biosynthesis
M14 L-Arginine C6H14N4O2 [M + H] + 175.1187 174.1116 -1.1 0.97 2.22 1.90 1.39 × 10−8 Arginine and Proline Metabolism
M15 3-Oxotetradecanoyl-CoA C35H60N7O18P3S [M-H2O + H] + 974.2870 991.2928 -2.6 1.30 2.08 1.77 4.88 × 10−8 Fatty Acid Metabolism
M16 7a,12a-Dihydroxy-cholestene-3-one C27H44O3 [M + H] + 417.3356 416.329 -1.7 11.42 1.92 17.04 8.24 × 10−11 Bile acid biosynthesis
M17 7alpha-Hydroxycholesterol C27H46O2 [M + Na] + 425.3411 402.3497 5.2 13.28 1.87 92.35 1.78 × 10−8 Bile acid biosynthesis
M18 L-Glutamic acid C5H9NO4 [M-H2O + H] + 130.0497 147.0531 -0.8 1.36 1.86 1.94 3.80 × 10−7 Arginine and Proline Metabolism
M19 Ascorbic Acid C6H8O6 [M-H2O + H] + 159.0274 176.0321 -8.8 1.19 1.72 2.88 8.29 × 10−10 Linoleate metabolism
M20 Linoleic acid C18H32O2 [M + Na] + 303.2311 280.2402 5.6 12.83 1.57 159.58 7.93 × 10−12 Linoleate metabolism
M21 3,7-Dihydroxycoprostanic Acid C27H46O4 [M + Na] + 457.3314 434.3396 5.7 11.82 1.54 1027.39 6.53 × 10−12 Bile acid biosynthesis
M22 2-trans-dodecenoyl-CoA C33H56N7O17P3S [M + H] + 948.2762 947.2666 2.4 1.37 1.51 1.93 4.45 × 10−5 Fatty Acid Metabolism
M23 13-HODE C18H32O3 [M + H] + 315.2522 296.2351 -2.5 8.55 1.43 108.54 7.47 × 10−10 Linoleate metabolism
M24 27-Deoxy-5b-cyprinol C27H48O4 [M + Na] + 459.3459 436.3552 3.3 3.28 1.43 2.03 2.47 × 10−3 Bile acid biosynthesis
M25 7a-Hydroxy-5b-cholestan-3-one C27H46O2 [M + Na] + 425.3403 402.3497 3.3 16.17 1.30 9.40 1.06 × 10−7 Bile acid biosynthesis
M26 alpha-Linolenic acid C18H30O2 [M + H2O + H] + 297.2417 278.2245 -2.4 13.59 1.27 2.19 2.42 × 10−9 De novo fatty acid biosynthesis
M27 Lithocholic acid C24H40O3 [M-H2O + H] + 359.2935 376.2977 -2.5 14.88 1.26 108.49 4.27 × 10−10 Bile acid biosynthesis
M28 7a-Hydroxy-cholestene-3-one C27H44O2 [M-H2O + H] + 383.3299 400.3341 -2.3 10.75 1.15 4.47 7.13 × 10−4 Bile acid biosynthesis