| | No. | tR (min) | MS (m/z) | MS/MS (m/z) | Molecular formula | Identification | | Observed mass (Da) | Calculated mass (Da) | Error (ppm) |
| | 1 | 0.64 | 144.10191 [M+H]+ | 144.10175 | -1.11 | 103.13138, 84.08134, 98.09679, and 70.06587 | C7H13NO2 | Stachydrine | | 2 | 0.73 | 136.06177 [M+H]+ | 136.06165 | -0.88 | 109.05100 | C5H5N5 | Adenine | | 3 | 0.86 | 152.05669 [M+H]+ | 152.05661 | -0.53 | 110.03516, 135.02991, 128.04541, and 107.04948 | C5H5N5O | Guanine | | 4 | 2.5 | 149.05971 [M+H]+ | 149.05962 | -0.60 | 121.06486, 118.04142, 131.04907, and 103.05457 | C9H8O2 | Cinnamic acid | | 5 | 3.82 | 153.05462 [M+H]+ | 153.05449 | -0.85 | 125.05972, 93.07038, 111.96861, and 129.97884 | C8H8O3 | Isovanillin | | 6 | 4.39 | 179.03389 [M+H]+ | 179.03365 | -1.34 | 151.03896,114.94835, 123.04412, and 133.02834 | C9H6O4 | Esculetin | | 7 | 4.4 | 179.03389 [M+H]+ | 179.03365 | -1.34 | 123.04412, 117.03340 | C9H6O4 | 7,8-Dihydroxycoumarin | | 8 | 5.36 | 137.05971 [M+H]+ | 137.05962 | -0.66 | 109.06524 | C8H8O2 | Anisic aldehyde | | 9 | 6.63 | 167.07027 [M+H]+ | 167.07007 | -1.20 | 125.05970, 121.10149, 84.96030, and 110.03656 | C9H10O3 | Paeonol | | 10 | 7.26 | 342.16998 [M+H]+ | 342.16922 | -2.22 | 297.11166, 265.08533, and 237.09053 | C20H23NO4 | Magnoflorine | | 11 | 7.92 | 328.15433 [M+H]+ | 328.15372 | -1.86 | 237.09117, 297.11176, 178.08595, and 163.06247 | C19H21NO4 | Boldine | | 12 | 8.28 | 342.16998 M+ | 342.16934 | -1.87 | 192.10162, 177.07811 | C20H24NO4 | Phellodendrine | | 13 | 8.84 | 163.03897 [M+H]+ | 163.03870 | -1.66 | 107.04945 | C9H6O3 | 7-Hydroxycoumarin | | 14 | 9.15 | 368.11286 [M+H]+ | 368.11218 | -1.85 | 307.05954, 277.04910, 249.05411, and 190.08597 | C20H17NO6 | (+)Bicuculline | | 15 | 9.73 | 354.13360 [M+H]+ | 354.13281 | -2.23 | 188.07033, 275.06979, 188.07033, and 149.05962 | C20H19NO5 | Protopine | | 16 | 9.86 | 322.10738 [M+H]+ | 322.10690 | -1.49 | 279.08868, 234.09065, 307.08350, and 250.08571 | C19H15NO4 | Berberrubine | | 17 | 9.95 | 447.09219 [M+H]+ | 447.09177 | -0.94 | ā | C21H18O11 | Baicalin | | 18 | 10.39 | 354.16998 [M+H]+ | 354.13232 | -106.33 | 336.12201, 320.09183, 190.08597, and 275.06976 | C21H23NO4 | Dihydropalmatine | | 19 | 10.60 | 370.16490 [M+H]+ | 370.16428 | -1.67 | 290.09338, 188.07036 | C21H23NO5 | Allocryptopine | | 20 | 10.96 | 336.12303 M+ | 336.12247 | -1.67 | 278.08099, 292.09616 | C20H18NO4 | Berberine | | 21 | 11.17 | 354.16998 [M+H]+ | 354.16943 | -1.55 | 338.13928, 306.12180, 192.10165, and 165.09084 | C21H23NO4 | Dehydroglaucine | | 22 | 12.22 | 334.10738 [M+H]+ | 334.10669 | -2.07 | 319.08340, 261.07614, 302.07990, and 290.08054 | C20H15NO4 | Dihydrosanguinarine | | 23 | 12.78 | 237.18491 [M+H]+ | 237.18472 | -0.80 | 196.01671, 182.98506 | C15H24O2 | Curcumol | | 24 | 14.00 | 249.14852 [M+H]+ | 249.14781 | -2.85 | 231.13780, 185.13234, 135.08034, and 119.08567 | C15H20O3 | Micheliolide | | 25 | 14.24 | 301.07066 [M+H]+ | 301.07016 | -1.66 | 286.04666, 147.11650, 258.05185, and 229.04871 | C16H12O6 | Diosmetin | | 26 | 14.72 | 351.2166 [M+H]- | 351.21790 | 3.70 | 333.20121, 305.21259, 289.21765, and 183.10057 | C20H30O5 | Andrographolide | | 27 | 15.52 | 319.22677 [M+H]+ | 319.22577 | -3.13 | 273.22053, 255.21010, 301.21591, and 147.11681 | C20H30O3 | Isosteviol | | 28 | 16.00 | 331.19039 [M+H]+ | 331.18976 | -1.90 | 285.18408, 215.10663, 203.10638, and 171.08023 | C20H26O4 | Carnosol | | 29 | 16.12 | 469.33075 [M+H]+ | 469.33124 | 1.04 | 95.08595, 299.20111, 119.08565, and 405.31430 | C30H44O4 | Glabrolide | | 30 | 16.14 | 317.21112 [M+H]+ | 317.21118 | 0.19 | 281.19016, 131.08543, 299.20016, and 271.20538 | C20H28O3 | Cafestol | | 31 | 16.16 | 487.34024 [M+H]+ | 487.34180 | 3.20 | 451.32074, 187.14790, 119.08562, and 201.16367 | C30H46O5 | Quillaic acid | | 32 | 16.66 | 251.20056 [M+H]+ | 251.20020 | -1.43 | 1187.14793, 215.17897, 233.18958, and 95.08595 | C16H26O2 | Clareolide | | 33 | 18.00 | 293.17583 [M+H]- | 293.17603 | 0.68 | 236.10522, 177.09090, 221.15428, and 249.18590 | C17H26O4 | 6-Gingerol | | 34 | 19.08 | 286.14377 [M+H]+ | 286.14334 | -1.50 | 201.05440, 143.04912,135.04396, and 115.05444 | C17H19NO3 | Piperine | | 35 | 20.38 | 233.15361 [M+H]+ | 233.15335 | -1.12 | 187.14793, 145.10107 | C15H20O2 | Atractylenolide II | | 36 | 20.28 | 233.15361 [M+H]+ | 233.15334 | -1.16 | 187.14796, 159.11668, 215.14293, and 145.10109 | C15H20O2 | Isoalantolactone | | 37 | 20.84 | 231.13796 [M+H]+ | 231.13757 | -1.69 | 185.13225, 143.08539, 195.11664, and 157.10092 | C15H18O2 | Dehydrocostus lactone | | 38 | 20.84 | 231.13796 [M+H]+ | 231.13757 | -1.69 | 105.07019, 98.03719, 119.08562, and 131.08542 | C15H18O2 | Lindenenol | | 39 | 21.08 | 303.23186 [M+H]+ | 303.23138 | -1.58 | 257.22589, 123.12687, and 147.11668 | C20H30O2 | Abietic acid | | 40 | 21.22 | 335.22169 [M+H]+ | 335.22305 | 4.06 | 289.21722, 129.90915, and 275.20213 | C20H30O4 | Deoxyandrographolide | | 41 | 21.27 | 319.22677 [M+H]+ | 319.22650 | -0.85 | 227.14243, 273.22098, 255.21030, and 161.13228 | C20H30O3 | Steviol | | 42 | 22.42 | 315.19547 [M+H]+ | 315.19513 | -1.08 | 303.97168, 145.06465, 187.11153, and 269.18951 | C20H26O3 | Kahweol | | 43 | 23.26 | 294.20637 [M+H]+ | 294.20685 | 1.63 | 161.09586, 137.05959, 179.10640, and 203.10635 | C17H27NO3 | Nonivamide | | 44 | 29.25 | 279.23186 [M+H]+ | 279.23145 | -1.47 | 95.08595, 81.07049, and 67.05501 | C18H30O2 | Alpha-linolenic acid |
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