| Peak no. | Analyst | Rt (min) | Molecular formula | Calc. MW | Error (ppm) | MS1 (m/z) | MS2 (m/z) |
| 1 | Asperulosidic | 4.07 | C18H24O12 | 432.1270 | 0.52 | 431.016 [M − H]− | 269.0650, 251.0565, 225.0770, 207.0668, and 183.0668 | 2 | Paederosidic acidS | 5.89 | C18H24O12S | 464.0983 | 1.12 | 463.0909 [M − H]− | 428.2374, 371.0979, 283.0290, 264.0499, 209.0457, 191.0350, 165.0558, 47.0453, and 123.0458 | 3 | Benzoic acid | 5.93 | C7H6O2 | 122.0369 | 0.69 | 121.0297 [M − H]− | 115.9207, 109.9421, 91.9315, and 77.0045 | 4 | RutinS | 6.58 | C27H30O16 | 610.1528 | 3.12 | 609.1469 [M − H]− | 365.9859, 343.0457, 300.0279, 273.0397, and 151.0633 | 5 | Lariciresinol-4-O-glucoside | 6.71 | C26H34O11 | 522.2107 | 1.14 | 521.2059 [M − H]− | 476.6039, 359.1505, 307.8777, and 89.0249 | 6 | 5,7-Dihydroxy-2-methylbenzopyran-4-one | 6.78 | C10H8O4 | 192.0416 | −3.44 | 193.0489 [M + H]+ | 178.0251, 149.0226. 139.0382, 133.0272, 121.0280, and 103.0172 | 7 | Scopoletin | 6.88 | C10H8O4 | 192.0416 | −3.44 | 193.0483 [M + H]+ | 175.0476, 165.0273, and 147.0166 | 8 | Coumarone | 7.52 | C8H6O | 118.0414 | −3.69 | 119.0488 [M + H]+ | 105.0445, 92.0572, 91.0540, and 79.0540 | 9 | QuercetinS | 9.20 | C15H10O7 | 302.0421 | −3.06 | 303.049 [M + H]+ | 285.0390, 257.0443, 229.0476, and 165.0188 | 10 | Astragalin | 9.23 | C21H20O11 | 448.1011 | 3.76 | 447.0936 [M−H]− | 300.0278, 283.0248, 255.0310, and 151.0043 | 11 | PaederosideS | 9.55 | C18H22O11S | 446.0877 | 4.12 | 447.0937 [M + H]+ | 300.0278, 283.0224, 271.0248, 255.0291, 151.0042, and 121.0293 | 12 | Ustilaginoidin A | 9.72 | C28H18O10 | 514.0916 | 3.17 | 513.0844 [M−H]− | 361.2084 | 13 | Diatretyne 3 | 9.74 | C10H6O3 | 174.0312 | −3.07 | 175.0384 [M + H]+ | 147.0437, 131.0482, 119.0488, 116.0702, and 91.0540 | 14 | (3S,5S,6S)-Communiol C | 10.44 | C9H16O4 | 188.1049 | 0.15 | 189.0542 [M + H]+ | 161.0608 and 129.0336 | 15 | Halstoctacosanolide C | 12.27 | C48H78O10 | 814.5578 | −2.04 | 815.5667 [M + H]+ | 637.9799, 567.1544, 365.2295, and 147.0263 | 16 | LinarinS | 22.42 | C28H32O14 | 592.1786 | −2.16 | 593.1852 [M + H]+ | 285.0748 and 85.0280 | 17 | Apigenin 5-(6″-malonylglucoside) | 23.68 | C24H22O13 | 518.1058 | −0.43 | 517.0994 [M − H]− | 401.0883, 383.0761, 357.0623, 313.0720, and 225.0555 | 18 | KaempferolS | 23.77 | C15H10O6 | 286.0472 | −0.55 | 287.0539 [M + H]+ | 287.0548, 258.0511, 183.0288, 165.0183, 153.0189, 133.0292, and 121.0281 | 19 | Isoliquiritigenin | 23.89 | C15H12O4 | 256.0727 | −3.2 | 257.0801 [M + H]+ | 162.0707, 147.0437, 137.0233, and 121.0276 | 20 | Apigenin 7-(2″-acetyl-6″-methylglucuronide) | 23.89 | C24H22O12 | 502.1107 | −0.88 | 501.1043 [M − H]− | 399.1078, 255.0666, 193.0475, and 153.0205 | 21 | Daphyloside | 23.90 | C19H26O12 | 446.4025 | 4.1 | 445.1147 [M − H]− | 445.1147, 401.0883, 357.0987, 313.0714, 281.0048, 255.0665, 225.0559, 181.0658, and 135.0090 | 22 | Radicinin | 24.00 | C12H12O5 | 236.0678 | −3.06 | 237.0749 [M + H]+ | 204.1709, 193.0490, and 149.0229 | 23 | Daidzein | 24.10 | C21H20O9 | 416.1113 | 2.51 | 415.1034 [M − H]− | 357.0621, 313.0921, 291.0044, 271.0013, 225.0559, 181.0661, and 121.0296 | 24 | Nobiletin | 24.63 | C21H22O8 | 402.1305 | −2.38 | 401.0900 [M − H]− | 357.0635, 313.0721, 225.0563, 181.0658, and 121.0296 |
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