|
| Peak no. | TR (min) | Formula | Chemical name | ESI mode | Error (ppm) | Exact mass | Found at mass | MS/MS |
|
| 1 | 5.20 | C7H12O6 | (−)-Quinic acid | − | −2.43 | 191.0556 | 191.0551 | 173.0467 [M-H-H2O]− |
|
| 2 | 5.21 | C16H18O9 | Chlorogenic acid | − | 2.38 | 353.0873 | 353.0881 | 191.0548 [M-H-C9H6O3]−
179.0336 [M-H-C7H10O5]−
135.0443 [M-H-C8H10O7]− |
|
| 3 | 6.46 | C33H40O19 | Kaempferol 3-O-rutinoside-7-O-rhamnoside | − | −4.82 | 739.2086 | 739.2050 | 593.1431 [M-H-C6H10O4]−
285.0409 [M-H-C18H30O13]− |
|
| 4 | 6.83 | C27H30O16 | Rutin | + | 1.78 | 611.1612 | 611.1623 | 465.1035 [M+H-C6H10O4]+
303.0501 [M+H-C12H20O9]+
147.0661 [M+H-C18H24O14]+
129.0551 [M+H-C18H26O15]+ |
|
| 5 | 6.84 | C15H10O7 | Quercetin | + | −0.25 | 303.0505 | 303.0504 | 257.0463 [M+H-CH2O2]+
229.0507 [M+H-C2H2O3]+
201.0594 [M+HC3H2O4]+
165.0200 [M+H-C7H6O3]+
153.0201 [M+H-C8H6O3]+
137.0228 [M+H-C8H6O4]+ |
|
| 6 | 7.20 | C21H20O12 | Isoquercitrin | − | 4.42 | 463.0877 | 463.0897 | 301.0332 [M-H-C6H10O5]−
271.0227 [M-H-C7H12O6]−
255.0276 [M-H-C7H12O7]−
243.0286 [M-H-C8H12O7]−
151.0036 [M-H-C14H16O8]− |
|
| 7 | 7.50 | C27H30O15 | Kaempferol 3-O-rutinoside | + | 1.18 | 595.1663 | 595.1670 | 449.1105 [M+H-C6H10O4]+
287.0559 [M+H-C12H20O9]+
147.0660 [M+H-C18H24O13]+
129.0554 [M+H-C17H22O15]+ |
|
| 8 | 7.51 | C15H10O6 | Kaempferol | + | 0.47 | 287.0556 | 287.0557 | 165.0204 [M+H-C7H6O2]+
153.0197 [M+H-C8H6O2]+
121.0273 [M+H-C8H6O4]+ |
|
| 9 | 7.55 | C27H30O15 | Kaempferol 7-O-neohesperidoside | − | 1.43 | 593.1507 | 593.1515 | 285.0375 [M-H-C12H20O9]−
151.0040 [M-H-C20H26O11]− |
|
| 10 | 7.98 | C21H20O11 | Astragalin | − | 4.16 | 447.0927 | 447.0946 | 285.0378 [M-H-C6H10O5]−
255.0279 [M-H-C7H12O6]− |
|
| 11 | 8.01 | C25H24O12 | Cynarin | − | −1.08 | 515.1190 | 515.1184 | 353.0837 [M-H-C9H6O3]−
335.0746 [M-H-C9H8O4]−
191.0535 [M-H-C18H12O6]−
179.0327 [M-H-C16H16O8]−
161.0230 [M-H-C18H10O8]−
135.0438 [M-H-C17H16O10]−
111.0441 [M-H-C19H16O10]− |
|
| 12 | 8.59 | C25H24O12 | Isochlorogenic acid b | − | 0.48 | 515.1190 | 515.1192 | 353.0850 [M-H-C9H6O3]−
191.0541 [M-H-C18H12O6]−
179.0332 [M-H-C16H16O8]−
161.0232 [M-H-C18H10O8]−
137.0227 [M-H-C17H14O10]−
135.0442 [M-H-C17H16O10]− |
|
| 13 | 8.63 | C9H16O4 | Azelaic acid | − | −0.72 | 187.0970 | 187.0969 | 125.0960 [M-H-CH2O3]−
97.0643 [M-H-C3H6O3]− |
|
| 14 | 11.11 | C60H98O27 | Hederagenin 3-O-[α-L-rhamnopyranosyl-(1⟶2)-β-D-glucopyranoside], 28-O-[α-L-rhamnopyranosyl-(1⟶4)-β-D-glucopyranosyl-(1⟶6)-β-D-glucopyranosyl] ester | − | 0.54 | 1295.6272 | 1295.6279 | 1249.6105 [M-H]−
779.4505 [M-H-C18H30O14]−
469.1492 [M-H-C30H52O23]− |
|
| 15 | 11.15 | C59H96O27 | Hederagenin 3-O-[β-D-glucopyranosyl-(1⟶2)-α-L-arabinopyranoside], 28-O-[α-L-rhamnopyranosyl-(1⟶4)-β-D-glucopyranosyl-(1⟶6)-β-D-glucopyranosyl] ester | − | 1.05 | 1235.6061 | 1235.6074 | 765.4362 [M-H-C18H30O14]−
469.1597 [M-H-C29H50O23]− |
|
| 16 | 11.31 | C54H88O23 | Hederagenin 3-O-β-D-glucopyranoside, 28-O-[α-L-rhamnopyranosyl-(1⟶4)-β-D-glucopyranosyl-(1⟶6)-β-D-glucopyranosyl] ester | − | 1.22 | 1149.5693 | 1149.5707 | 1103.5582 [M-H]−
633.3921 [M-H-C18H30O14]−
469.1606 [M-H-C24H42O19]− |
|
| 17 | 12.43 | C53H86O22 | Hederagenin 3-O-α-L-arabinopyranoside, 28-O-[β-D-glucopyranosyl-(1⟶6)-β-D-glucopyranosyl-(1⟶4)-α-L-rhamnopyranosyl] ester or hederagenin 3-O-α-L-arabinopyranoside, 28-O-[β-D-glucopyranosyl-(1⟶2)-(β-D-glucopyranosyl-(1⟶4))-α-L-rhamnopyranosyl] ester | + | −0.19 | 1075.5689 | 1075.5687 | 781.4768 [M+H-C11H18O9]+
619.4227 [M+H-C17H28O14]+
473.3664 [M+H-C23H38O18]+
455.3535 [M+H-C23H40O19]+
437.3428 [M+H-C23H42O20]+
409.3461 [M+H-C24H42O21]+
391.3356 [M+H-C24H44O22]+ |
|
| 18 | 12.44 | C59H96O26 | Hederacoside C | + | −2.89 | 1221.6268 | − | 1075.5710 [M+H-C6H10O4]+
943.5310 [M+H-C11H18O8]+
797.4673 [M+H-C17H28O12]+
635.4183 [M+H-C23H38O17]+
473.3644 [M+H-C29H48O22]+
455.3518 [M+H-C29H50O23]+
437.3419 [M+H-C29H52O24]+
427.3599 [M+H-C30H50O24]+
409.3477 [M+H-C30H52O25]+
391.3378 [M+H-C30H54O26]+ |
|
| 19 | 12.63 | C53H86O22 | Hederagenin 3-O-[α-L-rhamnopyranosyl-(1⟶2)-α-L-arabinopyranoside], 28-O-[β-D-glucopyranosyl-(1⟶6)-β-D-glucopyranosyl] ester | − | 2.37 | 1119.5587 | 1119.5614 | 1073.5461 [M-H]−
749.4439 [M-H-C12H20O10]−
603.3906 [M-H-C18H30O14]−
469.1536 [M-H-C23H40O18]− |
|
| 20 | 13.05 | C53H86O22 | Hederagenin 3-O-[β-D-glucopyranosyl-(1⟶4)-α-L-rhamnopyranosyl-(1⟶2)-α-L-arabinopyranoside], 28-O-β-D-glucopyranosyl ester | + | −0.84 | 1075.5689 | 1075.5680 | 943.5316 [M+H-C5H8O4]+
797.4678 [M+H-C11H18O8]+
635.4170 [M+H-C17H28O13]+
473.3622 [M+H-C23H38O18]+
455.3528 [M+H-C23H40O19]+
437.3424 [M+H-C23H42O20]+
427.3555 [M+H-C24H40O20]+
409.3468 [M+H-C24H42O21]+
391.3371 [M+H-C24H44O22]+ |
|
| 21 | 13.93 | C61H98O27 | Hederagenin 3-O-[α-L-rhamnopyranosyl-(1⟶2)-α-L-arabinopyranoside], 28-O-[α-L-rhamnopyranosyl-(1⟶4)-6-O-acetyl-β-D-glucopyranosyl-(1⟶6)-β-D-glucopyranosyl] ester | − | −0.61 | 1307.6272 | 1307.6264 | 1261.6083 [M-H]−
791.4544 [M-H-C18H30O14]−
749.4448 [M-H-C20H32O15]−
469.1563 [M-H-C31H52O23]− |
|
| 22 | 14.72 | C59H96O25 | Hederacoside B | − | 2.20 | 1203.6163 | 1203.6189 | 733.4469 [M-H-C18H30O14]−
455.3473 [M-H-C29H48O22]− |
|
| 23 | 14.77 | C48H78O18 | Hederagenin 28-O-[α-L-rhamnopyranosyl-(1⟶4)-β-D-glucopyranosyl-(1⟶6)-β-D-glucopyranoside] | − | 4.58 | 987.5165 | 987.5210 | 941.5034 [M-H]−
471.3436 [M-H-C18H30O14]−
469.1547 [M-H-C18H32O14]− |
|
| 24 | 15.42 | C47H76O17 | Hederagenin 3-O-[α-L-rhamnopyranosyl-(1⟶2)-(β-D-glucopyranosyl-(1⟶4))-α-L-arabinopyranoside] (hederacolchiside A) | − | −1.25 | 957.5059 | 957.5047 | 911.4947 [M-H]−
749.4425 [M-H-C6H10O5]−
603.3794 [M-H-C12H20O9]−
471.3381 [M-H-C17H28O13]− |
|
| 25 | 15.55 | C42H68O14 | Hederagenin 28-O-[β-D-glucopyranosyl-(1⟶2)-β-D-glucopyranoside] | − | 1.54 | 841.4586 | 841.4599 | 795.4481 [M-H]−
471.3440 [M-H-C12H20O10]− |
|
| 26 | 15.78 | C41H66O13 | Hederagenin 3-O-[β-D-glucopyranosyl-(1⟶2)-α-L-arabinopyranoside] | − | 0.12 | 811.4480 | 811.4481 | 471.2603 [M-H-C11H18O9]−
603.3852 [M-H-C6H10O5]−
765.4429 [M-H]− |
|
| 27 | 17.05 | C29H42O6 | Kendomycin | − | −0.24 | 485.2903 | 485.2902 | 467.2769 [M-H-H2O]−
439.2825 [M-H-C2H6O]−
423.2866 [M-H-C2H6O2]−
409.2718 [M-H-C3H8O2]− |
|
| 28 | 17.68 | C54H88O22 | Hederagenin 3-O-[β-D-glucopyranosyl-(1⟶6)-β-D-glucopyranosyl-(1⟶4)-α-L-rhamnopyranosyl-(1⟶2)-α-L-rhamnopyranoside] or hederagenin 3-O-[β-D-glucopyranosyl-(1⟶2)-(β-D-glucopyranosyl-(1⟶4))-α-L-rhamnopyranosyl-(1⟶2)-α-L-rhamnopyranoside] | + | −1.65 | 1089.5846 | 1089.5828 | 927.5329 [M-H-C6H10O5]−
765.4851 [M-H-C12H20O10]−
619.4226 [M-H-C18H30O14]−
473.3637 [M-H-C24H40O18]−
455.3556 [M-H-C24H42O19]−
437.3478 [M-H-C24H44O20]−
409.3478 [M-H-C25H44O21]−
391.3277 [M-H-C25H46O22]− |
|
| 29 | 17.74 | C59H96O26 | Hederagenin 3-O-[α-L-rhamnopyranosyl-(1⟶4)-β-D-glucopyranosyl-(1⟶6)-β-D-glucopyranosyl-(1⟶4)-α-L-rhamnopyranosyl-(1⟶2)-α-L-arabinopyranoside] | − | −0.87 | 1219.6112 | 1219.6101 | 1073.5520 [M-H-C6H10O4]−
749.4446 [M-H-C18H30O14]−
603.3801 [M-H-C24H40O18]−
471.3384 [M-H-C29H48O22]− |
|
| 30 | 18.40 | C36H58O9 | Hederagenin 28-O-β-D-glucopyranoside or hederagenin 3-O-β-D-glucopyranoside (hederacoside B) | − | −0.79 | 679.4057 | 679.4052 | 633.3950 [M-H]−
471.3433 [M-H-C6H10O5]− |
|
| 31 | 18.62 | C42H68O13 | Hederagenin 3-O-[α-L-rhamnopyranosyl-(1⟶2)-β-D-glucopyranoside] | − | 0.51 | 779.4582 | 779.4586 | 633.4022 [M-H-C6H10O4]−
471.3355 [M-H-C12H20O9]− |
|
| 32 | 19.50 | C36H56O10 | Hederagenin 28-O-β-D-glucuronopyranoside or hederagenin 3-O-β-D-glucuronopyranoside (HN saponin K) | − | −0.35 | 647.3795 | 647.3793 | 471.3395 [M-H-C6H8O6]− |
|
| 33 | 20.30 | C41H66O12 | α-Hederin | − | 1.73 | 749.4476 | 749.4489 | 603.3763 [M-H-C6H10O4]−
471.3498 [M-H-C11H18O8]− |
|
| 34 | 20.38 | C36H58O8 | Hederagenin 3-O-α-L-rhamnopyranoside or hederagenin 28-O-α-L-rhamnopyranoside | + | −2.10 | 619.4210 | 619.4197 | 473.3735 [M-H-C6H10O4]−
455.3526 [M-H-C6H12O5]−
437.3413 [M-H-C6H14O6]−
409.3468 [M-H-C7H14O7]−
391.3366 [M-H-C7H16O8]− |
|
| 35 | 20.82 | C30H48O5 | Caulophyllogenin | − | −0.92 | 487.3424 | 487.3419 | 425.3407 [M-H-CH2O3]−
423.3287 [M-H-CH4O3]−
405.3127 [M-H-CH6O4]−
393.3132 [M-H-C2H6O4]− |
|
| 36 | 21.16 | C35H56O8 | Hederagenin 3-O-α-L-arabinopyranoside or hederagenin 28-O-α-L-arabinopyranoside | − | 1.69 | 649.3952 | 649.3963 | 603.3823 [M-H]−
471.3441 [M-H-C5H8O4]− |
|
| 37 | 22.95 | C36H56O9 | Oleanolic acid 28-O-β-D-glucuronopyranoside or Oleanolic acid 3-O-β-D-glucuronopyranoside | − | 3.63 | 631.3846 | 631.3869 | 455.3502 [M-H-C6H8O6]− |
|
| 38 | 23.33 | C36H58O8 | Oleanolic acid 28-O-glucoside or oleanolic acid 3-O-glucoside (hederacoside A2) | − | 0.87 | 663.4108 | 663.4114 | 617.4020 [M-H]−
455.3488 [M-H-C6H10O5]− |
|
| 39 | 23.78 | C18H30O3 | 9S-hydroxy-10E,12Z,15Z-octadecatrienoic acid | − | 3.51 | 293.2117 | 293.2127 | 275.1995 [M-H-H2O]−
231.2092 [M-H-CH2O3]−
221.1527 [M-H-C3H4O2]−
183.1375 [M-H-C7H10O]−
121.1010 [M-H-C9H16O3]− |
|
| 40 | 24.03 | C41H66O11 | Oleanolic acid 3-O-α-L-arabinoside, 28-O-α-L-rhamnopyranosyl ester or oleanolic acid 3-O-α-L-rhamnopyranosyl-(1⟶2)-α-L-arabinopyranoside (β-hederin) | − | −1.21 | 733.4527 | 733.4518 | 587.3918 [M-H-C6H10O4]−
455.3483 [M-H-C11H18O8]− |
|
| 41 | 25.16 | C18H28O3 | 9-Oxo-10E,12Z,15Z-octadecatrienoic acid | − | −2.47 | 291.1960 | 291.1953 | 197.1171 [M-H-C7H10]−
185.1173 [M-H-C8H10]−
121.1010 [M-H-C9H14O3]− |
|
| 42 | 25.24 | C30H48O4 | Hederagenin | − | 2.90 | 471.3474 | 471.3488 | 393.3153 [M-H-C2H6O3]− |
|
| 43 | 26.31 | C30H46O4 | Hederagonic acid | + | 2.05 | 471.3474 | 471.3484 | 453.3367 [M+H-H2O]+
407.3302 [M+H-CH4O3]+
389.3212 [M+H-CH6O4]+ |
|
| 44 | 27.29 | C18H30O3 | 9-Oxo-10E,12Z-octadecadienoic acid | − | 3.85 | 293.2117 | 293.2128 | 221.1532 [M-H-C3H4O2]−
197.1171 [M-H-C7H12]−
185.1160 [M-H-C8H12]−
149.0962 [M-H-C8H16O2]−
125.0958 [M-H-C9H12O3]− |
|
| 45 | 32.56 | C16H32O3 | 2-Hydroxypalmitic acid | − | −3.76 | 271.2273 | 271.2263 | 225.2200 [M-H-CH2O2]− |
|
| 46 | 35.96 | C39H64O5 | Di-gamma-linolenic | + | −2.28 | 613.4832 | 613.4818 | 595.4736 [M+H-H2O]+
539.4475 [M+H-C4H10O]+
521.4385 [M+H-C4H12O2]+
503.3767 [M+H-C8H14]+
335.2586 [M+H-C18H30O2]+
299.2366 [M+H-C23H38]+
261.2219 [M+H-C21H36O4]+
259.2075 [M+H-C26H42]+
161.1322 [M+H-C33H56]+
147.1164 [M+H-C33H54O] |
|
