No. | Rt (min) | Molecular formula | Molecular weight | −MS2 [parent ion m/z]: daughter ion | +MS2 [parent ion m/z]: daughter ion | Compound identification | Reaxys no. | SIOC SRN | CAS no. | References |
---|---|---|---|---|---|---|---|---|---|---|
1 | 0.826 | C12H22O11 | 342.2964 | [M−H 341.1078, M+Cl 377.0841, M−H+FA 387.1133]: 89.0233, 113.0232, 161.0442, 179.0546, 212.0526, 341.1071, 377.0841 | – | Maltose | 93798 | 24426146 | 69-79-4 | – |
2 | 2.894 | C15H16O9 | 340.2821 | [M−H 339.0711, M+Cl 375.0686]: 89.0231, 94.9239, 121.0282, 146.9818, 162.8379, 174.0010, 339.0715, 375.0650 | – | Esculin | 95387 | 60113315 | 531-75-9 | – |
3 | 3.389 | C15H16O9 | 340.2821 | [M−H 339.0710]: 89.0236, 112.9840, 146.9816, 174.0009, 219.0287, 249.0393, 339.0710 | [M+H 341.0860, M+Na 363.0674, M+K 379.0404]: 77.0392, 137.0227, 147.0445, 163.0394, 191.0338, 258.9890, 341.0860, 365.1159, 379.0418 | Daphnin | 49440 | 60108006 | 486-55-5 | – |
4 | 4.623 | C20H23NO4 | 341.4009 | [M−H 340.1547]: 89.0237, 196.0516, 201.0370, 224.0467, 252.0417, 310.1077, 340.1544, 341.1578 | [M+H 342.1704]: 152.0627, 165.0706, 178.0779, 189.0706, 193.0655, 222.0679, 342.1704, 343.1738 | – | – | – | – | Unknown |
5 | 5.190 | C22H38O13 | 510.5293 | [M−H 509.2231, M−3H+FA 553.2493]: 71.0132, 89.0236, 146.9822, 165.0540, 185.0050, 201.0370, 553.2500 | – | [R-(E)]-1-[8-(β-d-Glucopyranosyloxy)-2,6-dimethyl-2-octenoate] β-d-glucopyranose | 6944877 | 250327357 | 158921-22-3 | – |
6 | 5.401 | C18H19NO4 | 313.3478 | – | [M+H 314.1756]: 77.0387, 107.0493, 121.0652, 165.0701, 177.0550, 194.0726, 314.1756 | N-cis-Feruloyl tyramine | 5482514 | – | 65646-26-6 | – |
7 | 5.543 | C22H24O5 | 368.4229 | [M−H 367.1027, M−2H+Na 389.0848]: 93.0338, 134.0362, 173.0445, 191.0552, 367.1027, 389.0848 | [M+H 369.1168, M+Na 391.0987]: 89.0384, 145.0286, 177.0547, 214.0892, 314.1745, 369.1168, 391.0987 | 5-Methoxy-8-geranyloxypsoralen | 7101938 | 246688070 | 17182-52-4 | |
8 | 5.844 | C32H38O10 | 582.6381 | [M−H 581.2228, M−H+FA 627.2288]: 89.0237, 146.9823, 174.0011, 201.0370, 261.0766, 359.1128, 513.1600, 581.2236 | – | Toddalin B | 26980667 | – | 1538606-91-5 | – |
9 | 6.253 | C19H21NO4 | 327.3743 | – | [M+H 328.1908]: 77.0390, 115.0548, 121.0654, 156.0420, 165.0711, 254.0551, 328.1908 | (S)-Isocoreximine | 1552902 | – | 14140-19-3 | [15] |
10 | 7.418 | C19H24O11 | 428.3872 | [M−H 427.1245]: 119.0494, 145.0290, 176.0108, 191.0352, 235.0246, 250.0480, 265.0717, 367.1395, 427.1245 | – | 3-(4,7-Dimethoxy-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)benzofuran-5-yl) propanoic acid | – | 55840374 | 169312-05-4 | – |
11 | 7.685 | C28H34O15 | 610.5605 | [M−H 609.1814]: 151.0025, 164.0105, 242.0572, 286.0471, 323.0525, 609.1819 | [M+H 611.1978, M+Na 633.1788, M+Ka 649.1527]: 85.0286, 153.0186, 177.0546, 303.0867, 633.1780, 649.1512 | Hesperidin | 75140 | 60111601 | 520-26-3 | [16] |
12 | 8.145 | C16H20O6 | 308.3264 | – | [M+H 309.1345]: 91.0546, 147.0445, 177.0547, 205.0497, 219.0655, 291.1227, 309.1336 | Mexoticin | – | 1027046 | 18196-00-4 | |
13 | 9.697 | C16H20O6 | 308.3264 | – | [M+H 309.1342, M+Na 331.1158, 2M+Na 639.2419]: 91.0544, 119.0496, 131.0496, 147.0443, 177.0548, 205.0501, 219.0653, 309.1328, 331.1134, 347.0866, 639.2419 | Toddalolactone | 5445192 | 80582 | 483-90-9 | |
14 | 10.200 | C21H18NO4 | 348.3719 | – | [M+H 349.1261]: 91.0545, 127.0398, 147.0447, 177.0555, 232.0762, 246.0914, 274.0868, 290.0819, 304.0977, 332.0928 | Chelerythrine | 3915260 | 60513600 | 34316-15-9 | – |
15 | 10.600 | C32H36O14 | 644.6198 | [M−H 643.2034]: 89.0239, 135.0442, 145.0287, 191.0553, 367.1393, 409.1494 | [M+H 645.2172, M+Na 667.1964]: 91.0545, 112.8961, 147.0448, 177.0554, 246.0774, 291.1245, 475.1619, 679.2251 | Methyl 2,3-dibenzoyl-4-O-(2,3,4-tri-O-acetyl-α-l-rhamnopyranosyl)-α-d-xylopyranoside | – | 24368097 | 99104-82-2 | – |
16 | 11.060 | C15H16O5 | 276.2845 | – | [M+H 277.1071, M+Na 299.0925, 2M+Na 575.1879]: 91.0542, 112.8963, 147.0444, 177.0546, 299.0888, 315.0627, 575.1851 | Toddanin | – | – | 213483-74-0 | [15] |
17 | 11.538 | C12H12O5 | 236.2207 | – | [M+H 237.0759, M+Na 259.0576]: 77.0385, 112.8953, 156.0428, 177.0546, 207.0651, 275.0294 | 5,7,8-Trimethoxycoumarin | 1348912 | 3321716 | 60796-65-8 | |
18 | 11.765 | C14H13NO4 | 259.2573 | – | [M+H 260.0924]: 77.0385, 128.0496, 156.0445, 184.0392, 202.0497, 219.0650 | Skimmianine | 28904 | 60075401 | 83-95-4 | [19] |
19 | 11.907 | C33H38O14 | 658.6464 | [M−H 657.2189, M−H+FA 703.2241]: 89.0235, 119.9463, 134.0366, 146.9650, 174.0011, 193.0498, 367.1395 | [M+H 659.2340, M+Na 681.2154]: 89.0384, 117.0339, 145.0289, 161.0601, 177.0549, 219.0655, 320.0914, 681.2154, 697.1884 | Toddalin A | 26980663 | – | 1538606-87-9 | [18] |
20 | 12.157 | C13H11NO3 | 229.2314 | – | [M+H 230.0829]: 89.0392, 116.0504, 144.0452, 172.0409, 200.0356 | Gamma-fagarine | 212820 | 60112081 | 524-15-2 | – |
21 | 12.970 | C36H39NO8 | 613.6968 | [M−H 612.2595, M−H+FA 658.2648]: 89.0233, 112.9845, 160.0153, 175.0388, 201.0367, 253.0490, 311.1149, 326.1388, 376.1546, 509.1229, 582.2126, 612.2589 | [M+H 614.2753]: 133.0652, 161.0602, 205.0499, 219.0656, 243.0662, 273.1118, 294.0889, 309.1115, 463.1184, 513.1536, 614.2748 | – | – | – | – | Unknown |
22 | 13.215 | C36H39NO8 | 613.6968 | [M−H 612.2587, M−H+FA 658.2639]: 89.0232, 112.9844, 160.0151, 174.0003, 201.0360, 225.0538, 311.1143, 326.1378, 376.1529, 509.1223, 582.2113, 612.2576 | [M+H 614.2740]: 105.0701, 133.0651, 161.0598, 205.0497, 219.0652, 243.0658, 273.1111, 294.0883, 309.1109, 463.1169, 614.2737 | – | – | – | – | Unknown |
23 | 13.516 | C13H10O5 | 246.2155 | – | [M+H 247.0597, M+Na 269.0421]: 77.0022, 95.0130, 105.0338, 133.0287, 161.0239, 175.0392, 189.0183, 217.0128, 231.0286, 269.0420, 285.0153 | Isopimpinellin | 262337 | 60107409 | 482-27-9 | |
24 | 14.311 | C13H10O5 | 246.2155 | – | [M+H 247.0612]: 77.0392, 91.0549, 105.0345, 133.3947, 147.0452, 161.0242, 175.0398, 217.0148, 231.0300, 246.0536 | Pimpinellin | 241751 | 43394 | 131-12-4 | |
25 | 15.365 | C20H18NO4 | 336.3612 | – | [M+H 337.1642, M+Na 359.1459, 2M+Na 695.3019]: 91.0544, 131.0495, 147.0444, 205.0499, 219.0657, 359.1465, 375.1199, 695.3039 | Berberine | 3570374 | 262538 | 2086-83-1 | – |
26 | 16.930 | C21H17NO5 | 363.3634 | – | [M+H 364.1166, M+K 402.3748]: 112.8966, 156.0426, 219.0656, 273.1121, 348.1220, 363.1085, 364.1166 | Oxynitidine | 345213 | 60114967 | 548-31-2 | |
27 | 17.250 | C21H17NO5 | 363.3634 | – | [M+H 364.1174, M+Na 386.0988]: 177.0575, 219.0652, 273.1118, 291.0523, 306.0756, 386.0988 | Oxychelerythrine | 345198 | 1471260 | 28342-33-8 | |
28 | 17.334 | C11H10O5 | 222.1941 | – | [M+H 223.0599, M+Na 244.0343]: 119.0131, 147.0079, 165.0186, 244.0343 | 8-Hydroxy-5,7-dimethoxycoumarin | 1348197 | 3833130 | 61899-44-3 | [14] |
29 | 18.186 | C16H16O4 | 272.2958 | – | [M+H 273.1120, M+2K 348.1215]: 77.0381, 91.0539, 103.0540, 115.0542, 131.0493, 145.0639, 161.0594, 175.0391, 219.0651, 241.0855, 247.0597, 273.1120 | Dehydrocoumurrayin | 7712465 | 250818025 | 178275-73-5 | |
30 | 18.775 | C16H18O4 | 274.3117 | – | [M+H 275.1278, M+Na 297.1095]: 77.0383, 91.0540, 103.0542, 131.0494, 147.0440, 156.0426, 175.0392, 204.0417, 275.1291 | Coumurrayin | 1291821 | 951608 | 17245-25-9 | [18] |
31 | 19.579 | C16H16O4 | 272.2958 | – | [M+H 273.1127, M+Na 295.0946]: 115.0542, 161.0598, 219.0651, 273.1115, 304.0960, 332.0907, 348.1220 | 5,7-Dimethoxy-8-(3′-methylbuta-1,3′-dienyl) coumarin | 3555720 | 248514399 | 106940-77-6 | [18] |
32 | 20.254 | C16H16O4 | 272.2958 | – | [M+H 273.1120]: 91.0542, 115.0547, 161.0596, 219.0651, 241.0855, 273.1119, 304.0966, 332.0911, 348.1220 | 6-(3-Methyl-1,3-butadienyl)-5,7-dimethoxycoumarin | 27076142 | – | – | [14] |
33 | 20.306 | C16H18O4 | 274.3117 | – | [M+H 275.1277, M+Na 297.1095]: 90.0463, 118.0418, 161.0601, 273.1121, 275.1275, 297.1100 | Toddaculine | 1291825 | 417827 | 4335-12-0 | [18] |
34 | 23.153 | C17H16O5 | 300.3059 | – | [M+H 301.1422]: 81.0701, 114.0916, 149.0240, 156.0424, 204.0416, 217.0520, 233.0739, 273.1122, 301.1412 | Phellopterin | 297173 | 60176623 | 2543-94-4 |