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. 2023 Aug 25;9(9):e19369. doi: 10.1016/j.heliyon.2023.e19369

Table 5.

Identification of metabolites from NLXT in rats by UPLC-Q-TOF-MS.E.

No tR
(min)		 Identification Experimental
mass (m/z)		 Error
(ppm)		 Adducts Formula MSE fragment ions (m/z)
M1 3.75 Vanillic acid + CH2 181.0492 −8.1 [M − H]- C9H10O4 163.0378[M-H-H2O]-
119.0498[M-H–H2O–COO]-
M2 5.99 3-Hydroxybenzoic acid-O + H2+ SO3 203.0020 0.0 [M − H]- C7H8O5S 123.0442[M-H-SO3]-
M3 9.03 Ferulic acid + H2 195.0650 −6.8 [M − H]- C10H12O4 107.0496 [M-H-H2-C3H2O3]-
93.0345 [M-H- H2–C4H4O3]-
M4 9.44 Betaine + SO3 216.9801 −5.3 [M − H]- C7H6O6S 137.0238[M-H-SO3]-
93.0345[M-H–SO3–COO]-
M5 10.06 Vanillic acid + SO3 246.9910 −3.2 [M − H]- C8H8O7S 167.0337[M-H-SO3]-
152.0103[M-H–SO3–CH3]-
123.0442[M-H–SO3–COO]-
108.0211[M-H–SO3–COO-CH3]-
M6 12.31 Ferulic acid-O + SO3 303.0155 −8.2 [M + HCOO]- C10H10O6S /
M7 14.68 β-coumaric acid + H2+SO3 245.0106 −7.9 [M − H]- C9H10O6S 149.0598[M-H–SO3–O]-
M8 14.73 Ferulic acid + SO3 273.0075 0.2 [M − H]- C10H10O7S 229.0160 [M-H-COO]-
178.0261[M-H–SO3–CH3]-
149.0598 [M-H–SO3–COO]-
134.0365[M-H- SO3–COO–CH3]-
M9 15.74 Ferulic acid+2O 271.0483 2.4 [M + HCOO]- C10H10O6 178.0255 [M-H-2O–CH3]-
149.0590 [M-H-2O–COO]-
134.0361 [M-H-2O–COO–CH3]-
M10 15.91 7,3′-dihydroxy-2′,4′-dimethoxyisoflavan-7-O-β-D-glucoside + C6H8O6 639.1925 −0.8 [M − H]- C29H36O16 463.1602[M-H-C6H8O6]-
301.1061[M-H- C6H8O6-Glc]-
M11 16.67 Calycosin + C6H8O6 459.0925 −1.7 [M − H]- C22H20O11 283.0597[M-H-C6H8O6]-
268.0361[M-H–SO3–CH3]-
M12 17.30 Malonyl-ginsenosideRb1
-C12H20O11 		899.5034 2.7 [M + HCOO]- C45H74O15 605.2741[M-H–CO2–C2H2O-Glc]-
M13 19.49 4,7-dihydroxy-3-butylphthalide-O + C6H8O6 381.1179 −3.2 [M − H]- C18H22O9 205.0857[M-H-O-C6H8O6]-
161.0951
M14 19.49 Senkyunolide F + C6H8O6 381.1179 −3.2 [M − H]- C18H22O9 205.0857[M-H-C6H8O6]-
161.0951[M-H–C6H8O6–COO]-
M15 22.58 Parishin E-C6H10O5+SO3 377.0170 −3.6 [M − H]- C13H14O11S 244.0284[M-H-SO3-3OH]-
116.0492[M-H–SO3–C7H4O2–COO–OH]-
M16 23.36 dihydroactinidiolide + C6H8O6 355.1378 −5.8 [M − H]- C17H24O8 164.0822[M-H–C6H8O6–CH3]-
M17 23.84 4,7-dihydroxy-3-butylphthalide + O + CH2 251.0908 −6.9 [M − H]- C13H16O5 192.0774[M-H-CH2-COO]-
177.0903[M-H-O-CH2-COO]-
163.0386[M-H-O-2CH2–COO]-
M18 23.96 (6aR,11aR)-10-hydroxy-3,9-dimethoxyribane + SO3 475.1239 −1.4 [M − H]- C17H16O8S 299.0903[M-H-SO3]-
284.0674[M-H–SO3–CH3]-
269.0432[M-H–SO3–2CH3]-
M19 24.54 (3R)-7,2′-Dihydroxy-3′,4′-dimethoxyisoflavan + C6H8O6 477.1392 −2.3 [M − H]- C23H26O11 301.1064[M-H-C6H8O6]-
286.0828[M-H–C6H8O6–CH3]-
269.0436[M-H–C6H8O6–CH3–OH]-
M20 25.89 Notoginsenoside I-Rha 975.5089 −8.2 [M + HCOO]- C48H80O20 929.5034[M − H]-
M21 26.82 Formononetin-CH2 253.0491 −6.4 [M − H]- C15H10O4 119.0492
M22 26.77 Formononetin-CH2+SO3 333.0059 −4.6 [M − H]- C16H12O7S 253.0491[M-H–SO3–CH2]-
199.0057
119.0492
M23 28.06 Caffeic acid + SO3 259.9905 −5.0 [M − H]- C9H8O7S 242.9947[M-H-OH]-
179.0326[M-H-SO3]-
135.0433[M-H–SO3–COO]-
M24 28.22 Calycosin + SO3 363.0166 −3.9 [M − H]- C16H12O8S 283.0597[M-H-SO3]-
268.0359[M-H–SO3–CH3]-
M25 29.33 Senkyunolide D + C6H8O6 395.0965 −4.8 [M − H]- C18H20O10 219.0634[M-H-C6H8O6]-
M26 29.89 (6aR,11aR)-3-hydroxy-9,10-dimethoxypterocar-pan-3-O-β-D-Glglucoside-CH2+SO3 527.0850 −2.7 [M − H]- C22H24O13S 447.1302[M-H-SO3]-
351.0529
113.0238
M27 32.50 4,7-dihydroxy-3-butylphthalide + SO3 301.0377 −3.3 [M − H]- C12H14O7S 221.0805[M-H-SO3]-
177.0909[M-H–SO3–COO]-
161.0959
M28 34.58 5-hydroxy-3-butylidenephthalide + SO3 283.0267 −5.3 [M − H]- C12H12O6S 203.0702[M-H-SO3]-
M29 39.79 Formononetin + SO3 347.0214 −4.8 [M − H]- C16H12O7S 267.0646[M-H-SO3]-
252.0411[M-H–SO3–CH3]-
195.0430[M + HCOO– SO3–C7H2O2]-
M30 45.73 20(S)-NotoginsenosideR2- C11H18O9 521.3831 −3.1 [M + HCOO]- C30H52O4 /