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. 2025 Oct 14;15(45):38189–38200. doi: 10.1039/d5ra03091a

Table 3. Metabolite profiling in various tissues. (U: urine, F: feces, P: plasma, S: small intestine, L: liver, C: colon, K: kidney T: testes, B: brain).

Metabolite t R (min) Chemical formula Chemical formula Observed Mass (m/z) Mass error (ppm) Identification Detected tissue
M1 11.95 497.0753 [M − H]− C21H21SO12 497.0762 [M − H]− 1.81 Demethylation & sulfation of PMF 5 U, F, L
M2 13.36 497.0753 [M − H]− C21H21SO12 497.0762 [M − H]− 1.81 Demethylation & sulfation of PMF 5 U, F, L
M3 14.12 453.0491 [M − H]− C19H17SO11 453.0496 [M − H]− 1.103 Demethylation & sulfation of PMF 8 U, F
M4 14.19 497.0753 [M − H]− C21H21SO12 497.0758 [M − H]− 1.005 Demethylation & sulfation of PMF 5 U
M5 14.25 453.0491 [M − H]− C19H17SO11 453.0511 [M − H]− 4.414 Demethylation & sulfation of PMF 8 U
M6 14.56 505.1346 [M + H]+ C24H25O12 505.1338 [M + H]+ −1.583 Demethylation & glucuronidation of PMF 4 U, S, L
M7 14.79 581.1506 [M + H]+ C26H29O15 581.1498 [M + H]+ −1.376 Demethylation & glucuronidation of PMF 11 U, S
M8 14.89 535.1451 [M + H]+ C25H27O13 535.1446 [M + H]+ −0.934 Demethylation & glucuronidation of PMF 10 U, S, L, C
M9 15.04 551.1400 [M + H]+ C25H27O14 551.1390 [M + H]+ −1.814 Demethylation & glucuronidation of PMF 8 U, S
M10 15.09 565.1557 [M + H]+ C26H29O14 565.1547 [M + H]+ −1.769 Demethylation & glucuronidation of PMF 3 U, S, L, C
M11 15.12 535.1451 [M + H]+ C25H27O13 535.1443 [M + H]+ −1.494 Demethylation & glucuronidation of PMF 6 U, S, L, C
M12 15.3 505.1346 [M + H]+ C24H25O12 505.1338 [M + H]+ −1.583 Demethylation & glucuronidation of PMF 4 U, F, P, S, L, C, K
M13 15.41 551.1400 [M + H]+ C25H27O14 551.1392 [M + H]+ −1.451 Demethylation & glucuronidation of PMF 8 U, S
M14 15.53 535.1451 [M + H]+ C25H27O13 535.1443 [M + H]+ −1.494 Demethylation & glucuronidation of PMF 1 U, F, P, S, L, C, K
M15 15.65 551.1400 [M + H]+ C25H27O14 551.1392 [M + H]+ −1.451 Demethylation & glucuronidation of PMF 8 U, F
M16 15.69 505.1346 [M + H]+ C24H25O12 505.1336 [M + H]+ −1.979 Demethylation & glucuronidation of PMF 4 U, P
M17 15.71 565.1557 [M + H]+ C26H29O14 565.1547 [M + H]+ −1.769 Demethylation & glucuronidation of PMF 3 U, S, L, C, K
M18 15.74 407.0436 [M − H]− C18H15SO9 407.0442 [M − H]− 1.474 Demethylation & sulfation of PMF 4 U, F, L
M19 15.86 565.1557 [M + H]+ C26H29O14 565.1549 [M + H]+ −1.415 Demethylation & glucuronidation of PMF 3 U, F, P, S, L, C, K
M20 15.89 581.1506 [M + H]+ C26H29O15 581.1498 [M + H]+ −1.376 Demethylation & glucuronidation of PMF 11 U, S, C, K
M21 15.92 535.1451 [M + H]+ C25H27O13 535.1443 [M + H]+ −1.494 Demethylation & glucuronidation of PMF 6 U, F, P, S, L, C, K
M22 16.05 467.048 [M − H]− C20H19SO11 467.0650 [M − H]− −0.642 Demethylation & sulfation of PMF 3 F, L
M23 16.09 595.1663 [M + H]+ C27H31O15 595.1655 [M + H]+ −1.344 Demethylation & glucuronidation of PMF 5 U, S
M24 16.12 551.1400 [M + H]+ C25H27O14 551.1394 [M + H]+ −1.088 Demethylation & glucuronidation of PMF 8 U, S, C
M25 16.15 565.1557 [M + H]+ C26H29O14 565.1548 [M + H]+ −1.592 Demethylation & glucuronidation of PMF 3 U, F, P, S, L, C, K
M26 16.2 535.1451 [M + H]+ C25H27O13 535.1447 [M + H]+ −0.747 Demethylation & glucuronidation of PMF 6 L
M27 16.24 551.1400 [M + H]+ C25H27O14 551.1393 [M + H]+ −1.27 Demethylation & glucuronidation of PMF 8 U, S
M28 16.45 595.1663 [M + H]+ C27H31O15 595.1655 [M + H]+ −1.344 Demethylation & glucuronidation of PMF 5 U, F, P, S, L, C, K
M29 16.54 407.0436 [M − H]− C18H15SO9 407.0442 [M − H]− 1.474 Demethylation & sulfation of PMF 4 U, F, S, L, C, K
M30 16.6 437.0542 [M − H]− C19H17SO10 437.0546 [M − H]− 0.915 Demethylation & sulfation of PMF 6 U, F, S, L, C, K
M31 16.69 375.1079 [M + H]+ C19H19O8 375.1075 [M + H]+ −1.066 Demethylation of PMF 8 U, F, C, T
M32 16.72 581.1506 [M + H]+ C26H29O15 581.1499 [M + H]+ −1.204 Demethylation & glucuronidation of PMF 11 U, S
M33 16.8 407.0436 [M − H]− C18H15SO9 407.0440 [M − H]− 0.982 Demethylation & sulfation of PMF 4 U
M34 16.84 437.0542 [M − H]− C19H17SO10 437.0543 [M − H]− 0.228 Demethylation & sulfation of PMF 6 U
M35 16.94 467.0648 [M − H]− C20H19SO11 467.0649 [M − H]− 0.214 Demethylation & sulfation of PMF 3 U
M36 16.99 437.0542 [M − H]− C19H17SO10 437.0542 [M − H]− 0 Demethylation & sulfation of PMF 1 U, F
M37 17.02 437.0541 [M − H]− C19H17SO10 437.0544 [M − H]− 0.457 Demethylation & sulfation of PMF 10 U, F, S
M38 17.04 453.0491 [M − H]− C19H17SO11 453.0497 [M − H]− 1.324 Demethylation & sulfation of PMF 8 U, F, S, L, C
M39 17.07 375.1079 [M + H]+ C19H19O8 375.1075 [M + H]+ −1.066 Demethylation of PMF 8 U, F, S, C, T
M40 17.11 359.1130 [M + H]+ C19H19O7 359.1127 [M + H]+ −0.835 Demethylation of PMF 1 U, F, P, S
M41 17.2 437.0542 [M − H]− C19H17SO10 437.0545 [M − H]− 0.686 Demethylation & sulfation of PMF 1 U, F, S, L, C, K
M42 17.26 535.1451 [M + H]+ C25H27O13 535.1445 [M + H]+ −1.121 Demethylation & glucuronidation of PMF 10 U, S, L, C
M43 17.3 453.0491 [M − H]− C19H17SO11 453.0498 [M − H]− 1.545 Demethylation & sulfation of PMF 9 U, F
M44 17.32 467.0648 [M − H]− C20H19SO11 467.0650 [M − H]− 0.428 Demethylation & sulfation of PMF 3 U, F, S, L, C
M45 17.35 551.1400 [M + H] + C25H27O14 551.1393 [M + H]+ −1.27 Demethylation & glucuronidation of PMF 9 U, S, L
M46 17.41 437.0542 [M − H]− C19H17SO10 437.0542 [M − H]− 0 Demethylation & sulfation of PMF 6 U, F
M47 17.43 535.1451 [M + H]+ C25H27O13 535.1443 [M + H]+ −1.494 Demethylation & glucuronidation of PMF 10 S, L, C
M48 17.45 405.1185 [M + H]+ C20H21O9 405.1179 [M + H]+ −1.481 Demethylation of PMF 11 F, C
M49 17.53 551.1400 [M + H]+ C25H27O14 551.1393 [M + H]+ −1.27 Demethylation & glucuronidation of PMF 9 U, F, S, L
M50 17.6 375.1079 [M + H]+ C19H19O8 375.1074 [M + H]+ −1.332 Demethylation of PMF 9 U, F, S, C, G
M51 17.62 497.0753 [M − H]− C21H21SO12 497.0758 [M − H]− 1.005 Sulfation of PMF 11 U, F, S, L, C
M52 17.65 359.1130 [M + H]+ C19H19O7 359.1124 [M + H]+ −1.67 Demethylation of PMF 1 U, F, S, C
M53 17.68 467.0648 [M − H]− C20H19SO11 467.0652 [M − H]− 0.856 Demethylation & sulfation of PMF 3 U
M54 17.85 419.1342 [M + H]+ C21H23O9 419.1335 [M + H]+ −1.67 Demethylation of PMF 5 S
M55 17.91 405.1185 [M + H]+ C20H21O9 405.1179 [M + H]+ −1.481 Demethylation of PMF 11 F, C
M56 17.94 595.1663 [M + H]+ C27H31O15 595.1655 [M + H]+ −1.344 Demethylation & glucuronidation of PMF 5 U, S, L
M57 17.98 375.1079 [M + H]+ C19H19O8 375.1074 [M + H]+ −1.332 Demethylation of PMF 8 U, F, C, T
M58 18.01 359.1130 [M + H]+ C19H19O7 359.1125 [M + H]+ −1.392 Demethylation of PMF 6 U, F, P, S, L, C
M59 18.01 467.0648 [M − H]− C20H19SO11 467.0645 [M − H]− −0.642 Demethylation & sulfation of PMF 3 U
M60 18.28 405.1185 [M + H]+ C20H21O9 405.1179 [M + H]+ −1.481 Demethylation of PMF 11 U, F, C, T
M61 18.38 389.1236 [M + H]+ C20H21O8 389.1228 [M + H]+ −2.055 Demethylation of PMF 3 U, F, S, L, C
M62 18.47 359.1130 [M + H]+ C19H19O7 359.1125 [M + H]+ −1.392 Demethylation of PMF 1 U, F, P, S
M63 18.5 329.1025 [M + H]+ C18H17O6 329.1019 [M + H]+ −1823 Demethylation of PMF 4 U, F, P, S, L, C
M64 18.73 453.0491 [M − H]− C19H17SO11 453.0502 [M − H]− 2.427 Demethylation & sulfation of PMF 9 F
M65 18.91 359.1130 [M + H]+ C19H19O7 359.1124 [M + H]+ −1.67 Demethylation of PMF 10 U, F, S, L, C, K
M66 19.32 359.1130 [M + H]+ C19H19O7 359.1124 [M + H]+ −1.67 Demethylation of PMF 1 U, F, S, L, C, K
M67 19.35 389.1236 [M + H]+ C20H21O8 389.1228 [M + H]+ −2.055 Demethylation of PMF 3 U, F, P, S, L, C, T
M68 19.72 389.1236 [M + H]+ C20H21O8 389.1227 [M + H]+ −2.312 Demethylation of PMF 3 U, F, P, S, L, C, K, T
M69 19.78 419.1342 [M + H]+ C21H23O9 419.1335 [M + H]+ −1.67 Demethylation of PMF 5 U, F, S
M70 20.18 419.1342 [M + H]+ C21H23O9 419.1333 [M + H]+ −2.147 Demethylation of PMF 5 U, F, P, S, L, C, K
M71 20.21 373.1287 [M + H]+ C20H21O7 373.1275 [M + H]+ −3.216 PMF 1 U, F, P, S, C, T
M72 20.41 373.1287 [M + H]+ C20H21O7 373.1275 [M + H]+ −3.216 PMF 10 F, S, L, C, B
M73 20.45 359.1130 [M + H]+ C19H19O7 359.1124 [M + H]+ −1.670 Demethylation of PMF 10 U, F, P, L
M74 20.73 403.1392 [M + H]+ C21H23O8 403.1383 [M + H]+ 2.232 PMF 2 F, S, C
M75 21.02 375.1079 [M + H]+ C19H19O8 375.1074 [M + H] + −1.332 Demethylation of PMF 9 U, F, P, S, C, T
M76 21.12 403.1392 [M + H]+ C21H23O8 403.1382 [M + H]+ −2.480 PMF 3 U, F, P, S, L, C, K
M77 21.32 343.1181 [M + H]+ C19H19O6 343.1170 [M + H]+ −3.205 PMF 4 U, F, P, S, L, C, T
M78 21.46 359.1130 [M + H]+ C19H19O7 359.1125 [M + H]+ −1.392 Demethylation of PMF 6 U, F, P
M79 21.52 375.1079 [M + H]+ C19H19O8 375.1074 [M + H]+ −1.332 Demethylation of PMF 9 U, F, P, S, C, T
M80 21.6 433.1498 [M + H]+ C25H25O9 433.1487 [M + H]+ −2.539 PMF 5 U, F, P, S, L, C
M81 22.41 403.1392 [M + H]+ C21H23O8 403.1382 [M + H]+ −2.480 PMF 7 F
M82 22.6 373.1287 [M + H]+ C20H21O7 373.1276 [M + H]+ −2.948 PMF 6 U, F, P, S, L, C, K, B
M83 22.77 389.1236 [M + H]+ C20H21O8 389.1225 [M + H]+ −2.826 PMF 8 U, F, P, S, L, C, K, T
M84 23.06 359.1130 [M + H]+ C19H19O7 359.1125 [M + H]+ −1.392 Demethylation of PMF 6 U, F, P, S, C, K
M85 23.59 359.1130 [M + H]+ C19H19O7 359.1125 [M + H]+ −1.392 Demethylation of PMF 6 U, F, P, S, C
M86 23.62 389.1236 [M + H]+ C20H21O8 389.1225 [M + H]+ −2.826 PMF 9 U, F, P, S, L, C, T
M87 23.92 389.1236 [M + H]+ C20H21O8 389.1228 [M + H]+ −2.055 Demethylation of PMF 3 U, F, S, L, C