| No. | RT (min) | Ion mode | Molecular weight | Measured mass | Error (ppm) | Molecular formula | Fragments | Identification | Reference |
| Phenylpropanoids | 17 | 5.03 | [M-H]- | 342.09508 | 341.08806 | 0.7 | C15H18O9 | 191.0568a, 179.0351, 173.0458, 135.0467, 93.0375 | Caffeoyl hexose | 16 | 18 | 5.23 | [M-H]- | 354.09508 | 353.08806 | 0.7 | C16H18O9 | 353.0872, 191.0571a, 179.0356, 161.0254 | Chlorogenic acid | 16 | 19 | 5.59 | [M-H]- | 326.10017 | 325.09321 | 1 | C15H18O8 | 176.0497, 163.0405, 145.0302, 119.0524a, 114.0389, 59.0167 | Coumaric acid glucoside | 17 | 21 | 5.91 | [M-H]- | 180.04226 | 179.03629 | 4.3 | C9H8O4 | 135.0461a, 134.0386, 89.0430 | Caffeic acid | 18 | 22 | 6.89 | [M-H]- | 338.10017 | 337.0932 | 0.9 | C16H18O8 | 191.0574a, 173.0460, 163.0410, 119.0529, 93.0385 | 3-p-COQA | 19 | 26 | 7.93 | [M-H]- | 368.11073 | 367.10358 | 0.3 | C17H20O9 | 193.0511, 191.0567a, 134.0389, 93.0377 | Methyl 4-caffeoylquinate | 19 | 27 | 8.12 | [M-H]- | 504.18429 | 503.17658 | -0.9 | C22H32O13 | 503.1761a, 341.1243, 221.0673, 161.0474, 101.0269 | Tinoscorside D | 20 | 31 | 9.56 | [M-H]- | 742.26842 | 741.26178 | 0.9 | C34H46O18 | 417.1571a, 402.1310, 181.0524, 166.0289 | Syringaresinol-4,4-bis-O-β-D-glucopyranoside | 21 | 36 | 10.77 | [M-H]- | 472.19446 | 471.18683 | -0.8 | C22H32O11 | 189.0565, 163.0773, 134.0381, 105.0375a, 89.0250, 71.0169 | Eugenol rutinoside | 22 | 38 | 11.00 | [M-H]- | 624.20542 | 623.19799 | -0.3 | C29H36O15 | 623.1974a, 461.1662, 179.0354, 161.0254a, 135.0459 | Verbascoside | 23 | 40 | 12.49 | [M-H]- | 580.21559 | 579.20843 | 0.2 | C28H36O13 | 417.1550, 402.1323, 387.1019, 181.0516a, 166.0279, 151.0047 | Syringaresinol-4-O-β-D-glucopyranoside | 21 | 42 | 13.18 | [M-H]- | 516.12678 | 515.11912 | -0.7 | C25H24O12 | 353.0878, 191.0566, 179.0359, 173.0466a, 161.0255, 135.0467 | 3,5-di-O-Caffeoylquinic acid | 24 | 50 | 15.03 | [M-H]- | 500.13186 | 499.12418 | -0.8 | C25H24O11 | 353.0878, 337.0925, 191.0569, 179.0361, 173.0467a, 135.0463 | 4-PCO-5-CQA | 19 | 54 | 16.76 | [M-H]- | 208.07356 | 207.06732 | 5 | C11H12O4 | 161.0258, 135.0466, 133.0313a | Caffeic acid ethyl ester | 21 | 55 | 17.52 | [M-H]- | 524.22576 | 523.21801 | -0.9 | C26H36O11 | 361.1659a, 346.1430, 317.1404, 231.0668, 161.0257 | Secoisolariciresinol hexose | 16 | Alkaloids | 2 | 1.51 | [M + H]+ | 135.0545 | 136.06184 | 0.5 | C5H5N5 | 136.0627, 119.0356a, 107.0489, 92.0260, 91.0554a, 65.0414 | Adenine | 18 | 3 | 1.54 | [M + H]+ | 181.07389 | 182.08102 | -0.8 | C9H11NO3 | 119.0492, 91.0561a, 77.0414, 65.0423 | Tyrosine | 25 | 4 | 1.59 | [M + H]+ | 267.09675 | 268.10379 | -0.9 | C10H13N5O4 | 136.0622a, 119.0360 | Adenosine | 18 | 5 | 1.65 | [M + H]+ | 283.09167 | 284.09882 | -0.5 | C10H13N5O5 | 152.0569a, 135.0308, 110.0364 | Guanosine | 25 | 6 | 1.71 | [M + H]+ | 131.09463 | 132.10211 | 1.5 | C6H13NO2 | 86.0987a, 72.9415, 69.0718, 57.0693, 55.9383, 55.0230 | Isoleucine | 25 | 7 | 1.72 | [M + H]+ | 275.13689 | 276.14402 | -0.5 | C12H21NO6 | 276.1431, 258.1327, 230.1383a, 212.1256, 87.0330 | Glutarylcarnitine | 26 | 9 | 2.55 | [M + H]+ | 165.07898 | 166.08619 | -0.4 | C9H11NO2 | 120.0811, 13.0550, 77.0412a | Phenylalanine | 27 | 23 | 7.16 | [M + H]+ | 341.16271 | 342.17031 | 1 | C20H23NO4 | 342.1718, 297.1133, 282.0899, 265.0867a, 222.0899, 58.0696 | Magnoflorine | 26 | 24 | 7.31 | [M + H]+ | 327.14706 | 328.15459 | 0.8 | C19H21NO4 | 328.1557, 178.0862a, 163,0627, 151,0759 | Stepholidine | 28 | 37 | 10.85 | [M + H]+ | 277.11028 | 278.11756 | 0 | C18H15NO2 | 278.1183, 263.0948, 220.1129, 204.0813a | Dehydroroemerine | 27 | 44 | 13.79 | [M + H]+ | 589.2887 | 590.29653 | 0.9 | C31H43NO10 | 590.2971a, 572.2870, 558.2670, 540.2608, 508.2340 | Benzoylmesaconine | 26 | 48 | 14.94 | [M + H]+ | 603.30435 | 604.31125 | -0.6 | C32H45NO10 | 604.3141a, 554.2761, 242.1194 | Benzoylaconine | 26 | 49 | 15.00 | [M + H]+ | 335.11576 | 336.1233 | 0.8 | C20H17NO4 | 336.1244, 321.1012, 320.0937a, 306.0774, 292.0981, 278.0822 | Berberine | 26 | 52 | 15.83 | [M + H]+ | 573.29378 | 574.30155 | 0.9 | C31H43NO9 | 574.3045a, 542.2772, 510.2458, 105.0336 | Benzoylhypaconine | 26 | 57 | 17.95 | [M + H]+ | 615.30435 | 616.31177 | 0.2 | C33H45NO10 | 616.3162a, 556.2911, 524.2635, 338.1757, 161.0597 | Hypaconitine | 26 | Flavonoids | 25 | 7.41 | [M-H]- | 594.15847 | 593.15094 | -0.4 | C27H30O15 | 593.1523, 503.1208, 473.1098, 383.0778, 353.0675a, 297.0772 | Apigenin-6,8-di-C-glucoside | 17 | 29 | 8.66 | [M-H]- | 564.14791 | 563.14072 | 0.2 | C26H28O14 | 563.1414, 545.1304, 503.1196, 473.1092, 443.0980, 383.0781, 353.0676a, 297.0786, 173.0466, 93.0369 | Schaftoside | 19 | 30 | 8.91 | [M-H]- | 448.10056 | 447.09339 | 0.2 | C21H20O11 | 357.0627, 339.0514, 327.0523a, 299.0569, 297.0410, 133.0307 | Isoorientin | 19 | 32 | 10.07 | [M-H]- | 432.10565 | 431.09862 | 0.6 | C21H20O10 | 431.0991, 341.0666, 311.0567, 293.0454, 283.0616a, 161.0247, 117.0365 | Vitexin | 19 | 33 | 10.11 | [M-H]- | 610.15339 | 609.14652 | 0.7 | C27H30O16 | 609.1490, 447.1153, 301.0363, 300.0284a, 271.0259, 255.0310, 161.0249 | Rutin | 19 | 34 | 10.15 | [M + H]+ | 464.09548 | 465.10317 | 0.9 | C21H20O12 | 303.0504a, 257.0444, 201.0546, 85.0309 | Myricitrin | 29 | 35 | 10.34 | [M-H]- | 580.14282 | 579.13562 | 0.1 | C26H28O15 | 579.1365, 285.0411a | Luteolin-7-O-xylosyl-glucoside | 19 | 39 | 11.76 | [M-H]- | 462.11621 | 461.10885 | -0.2 | C22H22O11 | 461.1063, 299.0560a, 284.0334, 256.0375 | 5,7,2-Trihydroxy-6-methoxyflavone | 30 | 45 | 14.18 | [M-H]- | 492.12678 | 491.11956 | 0.1 | C23H24O12 | 491.1189a, 459.0923, 323.0771, 315.0732, 314.0442, 179.0361, 175.0398, 160.0178, 152.0134, 153.0208, 132.0219, 108.0286 | Tricin 5-glucoside/tricin 7-glucoside | 17 | 47 | 14.88 | [M-H]- | 446.08491 | 445.07734 | -0.7 | C21H18O11 | 269.0451a | Baicalin | 30 | 53 | 16.06 | [M-H]- | 286.04774 | 285.04067 | 0.7 | C15H10O6 | 285.0414, 257.0410, 243.0281,217.0511, 201.0205, 187.0389, 175.0420, 151.0053, 133.0311a, 132.0218, 105.0355, 83.0196, 65.0104 | Luteolin | 17 | 56 | 17.84 | [M-H]- | 300.06339 | 299.05669 | 1.9 | C16H12O6 | 284.0313a, 256.0382, 227.0343, 151.0067 | Diosmetin | 19 | 61 | 19.12 | [M + H]+ | 402.13147 | 403.13883 | 0.2 | C21H22O8 | 403.1397, 388.1151, 373.0922a, 342.1110 | Nobiletin | 31 | 66 | 20.54 | [M-H]- | 270.05282 | 269.04576 | 0.8 | C15H10O5 | 269.0467a, 241.0515, 225.0568, 213.0563, 197.0617, 181.0660, 171.0458 | Apigenin | 32 | Fatty acids | 16 | 4.98 | [M-H]- | 176.06847 | 175.06192 | 4.1 | C7H12O5 | 115.0411, 113.0637, 85.0689a | Hydroxy-methylglutaric acid | 33 | 58 | 18.28 | [M-H]- | 228.13616 | 227.12906 | 0.8 | C12H20O4 | 183.1407a, 165.1305 | Dihydroxy dodecadienoic acid | 34 | 59 | 18.40 | [M-H]- | 329.23349 | 329.2336 | 0.8 | C18H34O5 | 329.2329, 229.1451, 211.1348, 209.1191, 171.1038a, 139.1141, 127.1144 | Trihydroxy-octadecaenoic acid | 35 | 62 | 19.55 | [M-H]- | 310.21441 | 309.20744 | 1 | C18H30O4 | 209.1192a, 207.1408, 185.1193, 163.1139, 137.0985, 125.0991, 99.0849, 97.0682, 57.0403 | Dihydroxy-octadecatrienoic acid | 35 | 65 | 20.54 | [M-H]- | 314.24571 | 313.23872 | 0.9 | C18H34O4 | 313.2389, 277.2178, 201.1139a, 199.0981, 171.1029, 127.1142, 125.0980 | Dihydroxy-octadecaenoic acid | 35 | 67 | 20.72 | [M-H]- | 312.23006 | 311.22326 | 1.5 | C18H32O4 | 311.2234, 293.2129, 275.2005, 211.1353, 201.1141, 185.1188, 171.1040a, 139.1145, 127.1155 | Dihydroxy-octadecadienoic acid | 35 | 68 | 21.47 | [M + H]+ | 352.26136 | 353.26862 | -0.1 | C21H36O4 | 261.2204, 187.1461, 145.1020, 131.0859, 107.0870, 93.0718, 81.0721a, 67.0580 | Glyceryl linolenate | 36 | 69 | 23.75 | [M-H]- | 294.2195 | 293.21295 | 2.5 | C18H30O3 | 293.2114a, 249.2220, 197.1180, 185.1186, 125.0981, 113.0987 | Hydroxy-octadecatrienoic acid | 35 | 71 | 28.55 | [M + H]+ | 354.27701 | 355.28463 | 1 | C21H38O4 | 337.2750, 263.2377, 245.2258, 175.1478, 161.1327, 147.1159, 109.1017, 95.0862, 81.0720a | Glyceryl linoleate | 36 | 72 | 29.08 | [M-H]- | 356.29266 | 355.28536 | -0.1 | C21H40O4 | 355.2758, 355.2918, 293.2837a, 295.0241, 240.9931 | Monoolein | 22 | 74 | 30.78 | [M + H]+ | 330.27701 | 331.28412 | -0.5 | C19H38O4 | 313.2738, 109.1018, 95.0863, 85.1026, 81.0716, 71.0880, 57.0740a | Glycerin palmitate | 36 | 75 | 37.15 | [M-H]- | 284.27153 | 283.2645 | 0.9 | C18H36O2 | 283.2631a, 282.3573, 265.2527, 199.8494 | Tearic acid or its isomer | 35 | 77 | 40.40 | [M-H]- | 312.30283 | 311.29527 | -0.9 | C20H40O2 | 311.2948a, 311.1673, 293.2749, 184.0163, 183.0121 | Arachidic acid/eicosanoic acid | 37 | 78 | 43.36 | [M-H]- | 340.33413 | 339.32722 | 1.1 | C22H44O2 | 339.1992, 184.0199, 183.0127a, 119.0516 | Behenic acid | 22 | Phenols | 8 | 1.93 | [M-H]- | 170.02152 | 169.0152 | 4.6 | C7H6O5 | 125.0254a, 124.0202, 97.0341, 79.0239, 69.0410 | Gallic acid | 38 | 10 | 2.80 | [M-H]- | 316.07943 | 315.07253 | 1.2 | C13H16O9 | 153.0201, 152.0127, 108.0246a | 3-Carboxy-4-hydroxy-phenoxy glucoside | 19 | 11 | 2.94 | [M-H]- | 330.09508 | 329.08808 | 0.8 | C14H18O9 | 167.0359, 152.0128a, 123.0474, 108.0251 | Vanillic acid hexose | 16 | 12 | 3.47 | [M + H]+ | 198.05282 | 199.05998 | -0.6 | C9H10O5 | 181.0440, 140.0465, 125.0234a, 97.0297, 77.0406 | Syringic acid | 25 | 13 | 3.50 | [M-H]- | 360.10565 | 359.0987 | 0.9 | C15H20O10 | 197.0465, 182.0234, 167.0000, 138.0344a, 123.0112, 95.0176 | Methoxypolygoacetophenoside | 33 | 14 | 3.82 | [M-H]- | 256.0583 | 255.05159 | 2.2 | C11H12O7 | 225.0399, 196.0402,181.0514, 163.0405, 148.0190a, 135.0469, 120.0222, 109.0389, 95.0205 | Piscidic acid | 39 | 28 | 8.55 | [M + H]+ | 182.05791 | 183.06503 | -0.8 | C9H10O4 | 140.0463, 125.0236, 95.0504, 77.0414a, 65.0421 | Syringaldehyde | 25 | Steroids | 63 | 19.56 | [M + HCOO]- | 738.41904 | 783.41695 | 1 | C39H62O13 | 783.4257, 737.4121a | 25(27)-ene-Timosaponin AIII | 35 | 64 | 19.91 | [M + HCOO]- | 1050.52469 | 1095.52283 | 0.9 | C50H82O23 | 1049.5222a, 917.4771, 887.4673, 593.3684 | F-Gitonin | 35 | 73 | 30.23 | [M-H]- | 340.24023 | 339.23303 | 0.2 | C23H32O2 | 339.2323, 163.1143a | Dimethisterone | 35 | 76 | 38.29 | [M + H]+ | 412.37052 | 413.37809 | 0.7 | C29H48O | 413.3786, 395.3701, 255.2108, 213.1639, 173.1328, 159.1170a, 145.1017, 109.0658 | α-Spinasterol | 40 | Cyclic peptides | 41 | 12.63 | [M + H]+ | 678.50438 | 679.51224 | 0.8 | C36H66N6O6 | 679.5139a, 661.5044, 566.4337, 548.4185, 486.2149, 435.3332, 322.2482, 209.1660, 114.0932 | Cyclo hexaleucyl (or isoleucyl) | 35 | 43 | 13.71 | [M + H]+ | 791.58845 | 792.59618 | 0.6 | C42H77N7O7 | 792.5976a, 774.5873, 679.5137, 661.5069, 566.4308, 548.4199, 453.3648, 435.3336, 340.2605, 322.2510, 227.1767, 209.1654 | Cyclo hetaleucyl (or isoleucyl) | 35 | 46 | 14.58 | [M + H]+ | 904.67251 | 905.68109 | 1.4 | C48H88N8O8 | 905.6811a, 887.6715, 774.5847, 548.4196, 435.3353 | Cyclo octaleucyl (or isoleucyl) | 35 | 51 | 15.33 | [M + H]+ | 1017.75658 | 1018.76517 | 1.3 | C54H99N9O9 | 1018.7684a, 1000.7590, 887.6637 | Cyclo nonaleucyl (or isoleucyl) | 35 | Terpenoids | 15 | 4.70 | [M-H]- | 376.13695 | 375.12984 | 0.5 | C16H24O10 | 375.1307, 213.0777a, 169.0879, 151.0776, 113.0265 | Mussaenosidic acid | 18 | 20 | 5.79 | [M-H]- | 390.11621 | 389.10865 | -0.7 | C16H22O11 | 389.1098, 345.1181, 209.0459, 183.0691, 165.0554, 139.0781, 121.0672, 95.0526, 69.0405a | Oleoside | 41 | 60 | 18.59 | [M-H]- | 822.40379 | 821.39586 | -0.8 | C42H62O16 | 821.3970a, 351.0564 | Glycyrrhizin | 42 | Others | 1 | 0.90 | [M-H]- | 342.11621 | 341.10951 | 1.7 | C12H22O11 | 179.0573, 161.0463, 119.0376, 113.0272, 89.0287, 71.0195, 59.0207a | Sucrose | 43 | 70 | 24.37 | [M + H]+ | 278.15181 | 279.1589 | -0.7 | C16H22O4 | 149.0233a, 121.0287 | Dibutyl phthalate | 44 |
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