|
| Peak no. | RT (min) | [M–H]− | MS/MS fragmentation ions | Formula | Identification | ppm |
|
| 1 | 0.71 | 191.0558 | 127.0396; 115.0038; 111.0445; 109.0296 | C7H12O6 | Quinic acid | 1.62 |
| 2 | 1.53 | 373.1137 | 193.0496; 167.0702; 149.0602; 123.0445 | C16H22O10 | Geniposidic acid | 0.86 |
| 3 | 1.99 | 391.1241 | 229.0705; 211.0596; 185.0810; 167.0694; 149.0596 | C16H24O11 | Shanzhiside | 1.24 |
| 4 | 2.69 | 353.0875 | 191.0554; 179.0344; 135.0447 | C16H18O9 | cis-5-O-Caffeoylquinic acid | 0.86 |
| 5 | 3.05 | 353.0875 | 191.0552; 179.0340; 135.0442 | C16H18O9 | Neochlorogenic acid | 0.86 |
| 6 | 2.88 | 191.0356 | 111.0072; 109.0302; 101.9309 | C10H8O4 | Scopoletin | −3.22 |
| 7 | 2.93 | 451.0599 | 243.0861; 191.0547; 179.0349 | C30H12O5 | Ixoroside | 2.87 |
| 8 | 3.27 | 345.1552 | 165.0911; 121.1022; 101.0245 | C16H26O8 | Jasminoside | 0.84 |
| 9 | 3.52 | 375.1291 | 213.0765; 169.0866; 151.0760; 125.0605 | C16H24O10 | Mussaenosidic acid | 1.52 |
| 10 | 4.2 | 353.0875 | 191.0559; 179.0331; 135.0469 | C16H18O9 | trans-1-O-Caffeoylquinic acid | 0.86 |
| 11 | 4.43 | 183.1025 | 139.1125; 121.0956 | C10H16O3 | Jasminodiol | 1.46 |
| 12 | 4.58 | 405.1399 | 225.0777; 149.0599; 121.0667 | C17H26O11 | Shanzhiside methyl ester | 0.83 |
| 13 | 4.68 | 449.1295 | 403.1258; 241.0715; 209.0473; 143.0325 | C18H26O13 | Scandoside methyl ester | 1.25 |
| 14 | 4.68 | 337.0932 | 191.0555; 163.0390; 119.0503 | C16H18O8 | 3-p-Coumaroylquinic acids | −0.91 |
| 15 | 4.98 | 151.0400 | 151.0400 | C8H8O3 | Vanillin | 0.45 |
| 16 | 4.96 | 353.0875 | 191.0555; 179.0346; 173.0456; 135.0451 | C16H18O9 | Cir-1-O-caffeoylquinic acid | 0.86 |
| 17 | 4.97 | 373.1137 | 211.0600; 193.0507; 167.0708; 149.0599; 123.0447 | C16H22O10 | Secologanic acid | 0.86 |
| 18 | 5.3 | 449.1295 | 241.0743; 139.0333; 121.0273; 101.0254 | C18H26O13 | Gardenoside | 1.52 |
| 19 | 5.8 | 179.0351 | 135.0450; 134.0369 | C9H8O4 | Caffeic acid | −0.65 |
| 20 | 6.1 | 353.0875 | 192.0592; 191.1740 | C16H18O9 | Chlorogenic acid | 0.86 |
| 21 | 6.54 | 375.1291 | 213.0765; 169.0866; 151.0760; 125.0605 | C16H24O10 | Loganic acid | 1.52 |
| 22 | 6.8 | 353.0875 | 192.0580; 191.0549 | C16H18O9 | trans-3-O-Caffeoylquinic acid | 0.86 |
| 23 | 6.89 | 451.1443 | 405.1365; 243.0855; 191.0543; 119.0376 | C17H26O11 | Isoshanzhiside methyl ester | 3.13 |
| 24 | 7.0 | 367.1038 | 191.0546; 149.0600; 134.0368 | C17H20O9 | 5-O-Caffeoylqunic methyl ester | −0.94 |
| 25 | 7.6 | 353.0875 | 191.0552; 179.0342; 135.0445 | C16H18O9 | Cryptochlorogenic acid | 0.86 |
| 26 | 8.2 | 375.1291 | 195.0639; 151.0761; 125.0606; 107.0500 | C16H24O10 | 8-Epi-loganic acid | 1.52 |
| 27 | 8.57 | 449.1294 | 241.0676; 179.0539; 139.3100; 101.0242 | C18H26O13 | Deacetylasperulosidic acid methyl ester | 1.25 |
| 28 | 8.9 | 389.1080 | 345.1166; 209.0438; 183.0653; 139.0066 | C16H22O11 | Deacetyl asperulosidic acid | 2.4 |
| 29 | 9.1 | 373.1137 | 193.0497; 167.0656; 149.0600; 123.0445; 105.0347 | C16H22O10 | Gardoside | 0.86 |
| 30 | 9.7 | 595.1875 | 549.1816; 225.0764; 207.0656; 123.0449 | C24H36O17 | Genipin gentiobioside | 0.79 |
| 31 | 9.8 | 585.1591 | 549.1785; 225.0769 | C36H26O8 | Genipin-1b-gentiobioside | −6.16 |
| 32 | 10.1 | 353.0875 | 192.0590; 191.0556 | C16H18O9 | cis-3-O-Caffeoylquinic acid | 0.86 |
| 33 | 10.4 | 281.1386 | 237.1456; 201.1270; 189.1279; 151.0740; 125.8689 | C15H22O5 | 2-Carboxy-4-methyl-a-methylene-3-(3-oxobutyl)-cyclohexaneacetic acid | 3.00 |
| 34 | 10.7 | 433.1352 | 225.0768; 207.0660; 123.0453; 101.0249 | C18H26O12 | Geniposide | −0.12 |
| 35 | 10.8 | 337.0932 | 191.0543; 137.0253; 119.0498 | C16H18O8 | 5-p-Coumaroylquinic acids | −0.91 |
| 36 | 10.8 | 387.1302 | 207.0659; 147.0443; 123.0448; 101.0247 | C17H24O10 | Vogeloside | −1.36 |
| 37 | 11.3 | 403.1242 | 195.0660; 125.0241; 119.0350 | C17H24O11 | Gardenoside | 0.95 |
| 38 | 12.1 | 367.1038 | 191.0540; 173.0444 | C17H20O9 | 4-O-Caffeoylqunic methyl ester | −0.94 |
| 39 | 12.1 | 515.1196 | 353.0871; 335.0768; 191.0555; 179.0349; 135.0454 | C25H24O12 | 1,5-Dicaffeoylquinic acid | −0.19 |
| 40 | 12.7 | 375.1667 | 285.1087; 193.0491; 173.0457; 135.0435; 119.0352 | C17H28O9 | Secologanic acid | −1.71 |
| 41 | 12.6 | 367.1038 | 193.0504; 191.0549; 173.0450; 155.0327 | C17H20O9 | 3-O-Caffeoylqunic methyl ester | −0.94 |
| 42 | 12.9 | 497.1288 | 353.0877; 233.0644; 191.0556; 173.0443; 161.0449 | C22H26O13 | 3-O-(3-Hydroxy, 3-methyl)glutaroyl-4-O-caffeoylquinic acid | 2.54 |
| 43 | 13.8 | 403.1242 | 371.0974; 179.0674; 121.0292 | C17H24O11 | Secoxyloganinc | 0.95 |
| 44 | 14.1 | 519.1493 | 205.0487; 163.0393; 123.0445 | C25H28O12 | 6′-O-trans-Coumaroyl geniposidic acid | 2.88 |
| 45 | 14.2 | 497.1288 | 353.0853; 233.0623; 191.0554; 179.0330; 135.0445 | C22H26O13 | 3-O-Caffeoyl-4-O-(3-hydroxy, 3-methyl) glutaroylquinic acid | 2.54 |
| 46 | 14.3 | 389.1080 | 181.0495 | C16H22O11 | Deacetyl asperulosidic acid | 2.4 |
| 47 | 14.4 | 529.1355 | 367.1019; 193.0492; 173.0450 | C26H26O12 | 3,5-di-O-Caffeoylquinic methyl ester | −0.66 |
| 48 | 15.2 | 279.123 | 205.1219; 187.1107; 139.0757; 119.0848 | C15H20O5 | Artemisitene | 2.85 |
| 49 | 15.1 | 463.0868 | 301.0330 | C21H20O12 | Quercetin-3-O-glucoside | 0.09 |
| 50 | 15.1 | 609.144 | 301.0341 | C27H30O16 | Rutin | 3.46 |
| 51 | 15.2 | 281.1389 | 251.1282; 207.1365; 179.1425; 137.0991 | C15H22O5 | Artemisinin | 1.95 |
| 52 | 15.6 | 447.0926 | 285.0391; 447.0919 | C21H20O11 | Luteolin-7-O-D-glucopyranoside | 1.53 |
| 53 | 16.3 | 593.1500 | 285.0405 | C27H30O15 | Nicotiflorin | 2.01 |
| 54 | 16.2 | 515.1196 | 135.0440; 179.0330; 191.0557; 353.0864 | C25H24O12 | 1,3-Dicaffeoylquinicacid | −0.19 |
| 55 | 16.3 | 519.1493 | 123.0453; 145.0256; 163.0387; 307.0815; 193.05 | C25H28O12 | 6-O-trans-Coumaroyl geniposidic acid | 2.88 |
| 56 | 16.4 | 429.1394 | 101.0251; 249.0766; 205.0816; 191.0766; 173.0558 | C19H26O11 | 10-Acetyl geniposide | 1.94 |
| 57 | 16.9 | 515.1197 | 353.0875; 191.0557; 179.0347; 135.0446 | C25H24O12 | 3,4-Dicaffeoylquinic acid | −0.39 |
| 58 | 17.2 | 515.1196 | 353.0875; 191.0554; 179.0343; 161.0237; 135.0449 | C25H24O12 | 3,5-Dicaffeoylquinic acid | −0.19 |
| 59 | 18.7 | 515.1196 | 353.0879; 191.0555; 179.0345; 135.0448 | C25H24O12 | 4,5-Dicaffeoylquinic acid | −0.19 |
| 60 | 18.9 | 723.2134 | 677.4951; 353.0892; 335.0760; 191.0567 | C33H40O18 | Jasmigeniposide A | 1.09 |
| 61 | 19.1 | 515.1196 | 353.0873; 191.0565; 179.0344; 135.0446 | C25H24O12 | 1,4-Dicaffeoylquinic acid | −0.19 |
| 62 | 19.1 | 757.2548 | 595.2013; 525.1608; 493.1693; 179.0574; 161.0443 | C34H46O19 | Japonicaside A | 1.65 |
| 63 | 19.1 | 803.2601 | 595.2014; 493.1700; 179.0551; 161.0439 | C35H48O21 | Centauroside | 1.78 |
| 64 | 19.2 | 695.2179 | 469.1398; 225.0744; 163.0396; 145.0306 | C32H40O17 | 6′-O-trans-Coumaroyl genipin gentiobioside | 1.97 |
| 65 | 19.6 | 659.1607 | 497.1296; 353.0869; 335.0855; 191.0543; 161.0439 | C31H32O17 | 3,5-di-O-Caffeoyl-4-O-(3-hydroxy-3-methyl)-glutaroylquinic acid | −1.6 |
| 66 | 19.7 | 755.2380 | 529.1525; 225.0767; 123.0449 | C34H44O19 | 6″-O-trans-Sinapoyl genipin gentiobioside | 3.18 |
| 67 | 19.8 | 725.2277 | 499.1413; 225.0751; 123.0450; 101.0235 | C33H42O18 | 6″-O-trans-Cinnamoyl genipin gentiobioside | 2.94 |
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