Table 1.
Identification of the chemical constituents of NXT by UFLC-Q-TOF-MS/MS.
| T R (min) | Formula | [M+H]+
(error, ppm) |
[M−H]−
(error, ppm) |
Fragment ions in positive (+) ion mode | Fragment ions in negative (−) ion mode | Identification |
|---|---|---|---|---|---|---|
| 4.02 | C10H13N5O4 | 268.1043 (1) | 136.0644[M+H−C5H2N5]+ | Adenosine | ||
| 5.03 | C7H6O5 | 169.0151 (5.2) | 125.0243[M−H−C2H4O]− | Gallic acid | ||
| 12.21 | C19H28O11 | 431.1559 (0.1) | 269.1029[M−H−C6H10O5]− | Benzyl-β-gentiobioside | ||
| 12.22 | C26H32O14 | 567.1721 (0.2) | 405.1124[M−H−C6H10O5]−, 243.0652[M−H−2C6H10O5]− | Mulberroside A | ||
| 13.05 | C23H28O12 | 495.1511 (0.5) | 333.1036[M−H−C6H10O5]− | Oxypaeoniflorin | ||
| 13.39 | C7H6O3 | 137.0260 (10) | 108.0206[M−H−CHO]− | Protocatechuic aldehyde | ||
| 13.91 | C16H18O9 | 353.0883 (1.1) | 191.0573[M−H−C6H10O5]− | Chlorogenic acid | ||
| 14.27 | C15H14O6 | 291.0866 (0.9) | 289.0721 (1.3) | 165.0565[M+H−C6H6O3]+, 139.0401[M+H−C8H6O3]+, 123.0477[M+H−C8H7O4]+ | 245.0859[M−H−CO2]−, 203.0734[M−H−CO2−C2H2O]−, 161.0602[M−H−CO2−2C2H2O]−, 151.0422[M−H−C6H6O2−CO]− | Catechin |
| 14.34 | C27H32O16 | 611.1622 (0.8) | 491.1219[M−H−C4H8O4]−, 473.0862[M−H−C4H8O4−H2O]−, 403.1008[M−H−C7H10O6−H2O]−, 325.0727[M−H−C5H8O5−H2O]−, 283.0646[M−H−C4H8O4−C7H10O6−H2O]− | Hydroxysafflor yellow A | ||
| 14.44 | C8H8O5 | 183.0308 (3.3) | 124.0148[M−H−C2H5O2]− | Methyl gallate | ||
| 15.43 | C20H27NO11 | 456.1512 (0.1) | 323.0964[M−H−C8H7NO]− | Amygdalin | ||
| 19.34 | C15H14O6 | 291.0866 (0.8) | 289.0723 (1.8) | 165.0565[M+H−C6H6O3]+, 139.0401[M+H−C8H6O3]+, 123.0477[M+H−C8H7O4]+ | 245.0832[M−H−CO2]−, 205.0552[M−H−2C2H2O]−, 203.0735[M−H−CO2−C2H2O]−, 151.0443[M−H−C6H6O2−CO]−, 125.0230[M−H−C9H8O3]− | Epicatechin |
| 20.13 | C23H28O11 | 481.1704 (0) | 479.1560 (0.3) | 197.0807[M+H−C6H10O5−C7H5O2]+, 179.0696[M+H−C6H10O5−C7H5O2−H2O]+ | 121.0311[M−H−C15H18O10]− | Albiflorin |
| 22.04 | C27H30O17 | 627.1550 (−1) | 625.1420 (1) | 465.1050[M+H−C6H10O5]+, 303.0474[M+H−2C6H10O5]+ | 463.0879[M−H−C6H10O5]−, 301.0346[M−H−2C6H10O5]− | 6-Hydroxy kaempferol-di-O-glucoside |
| 22.54 | C23H28O11 | 479.1560 (0.3) | 327.1174[M−H−C7H6O2−CH2O]−, 165.0577[M−H−C17H14O6]−, 121.0298[M−H−C16H22O9]− | Paeoniflorin | ||
| 25.12 | C27H30O16 | 611.1601 (−0.9) | 609.1471 (0.8) | 465.0915[M+H−C6H10O4]+, 303.0479[M+H−C12H20O9]+ | 301.0356[M−H−C12H20O9]−, 272.0279[M−H−C13H22O10]− | Rutin |
| 26.18 | C21H20O12 | 465.1029 (0.2) | 463.0887 (1) | 303.0490[M+H−C6H10O5]+ | 301.0365[M−H−C6H10O5]− | Isoquercitrin |
| 27.2 | C22H22O10 | 447.1285 (−0.3) | 285.0746[M+H−C6H10O5]+, 270.0514[M+H−C6H10O5−CH3]+, 253.0474[M+H−C6H10O5−CH3OH]+, 225.0520[M+H−C6H10O5−CH3OH−CO]+, 137.0250[M+H−C6H10O5−C9H8O2]+ | Calycosin-7-O-β-D-glycoside | ||
| 27.93 | C10H10O4 | 195.0650 (−0.9) | 193.0512 (3) | 177.0527[M+H−H2O]+, 149.0594[M+H−H2O−CO]+, 145.0283[M+H−H2O−CH3OH]+, 134.0390[M+H−H2O−CO−CH3]+, 117.0380[M+H−H2O−CO−CH3OH]+, 89.0445[M+H−H2O−CH3OH−2CO]+ | 178.0258[M−H−CH3]−, 134.0371[M−H−CO2]−, 89.0411[M−H−CH3−CO2]− | Ferulic acid |
| 28.45 | C27H44O7 | 481.3157 (−0.5) | 445.2911[M+H−2H2O]+, 427.2891[M+H−3H2O]+, 371.2204[M+H−3H2O−CO2]+ | β-Ecdysterone | ||
| 29.88 | C30H32O15 | 631.1679 (1.6) | 613.1554[M−H−H2O]−, 491.0970[M−H−C7H5O2−H2O]−, 313.0580[M−H−C17H16O5−H2O]− | Galloylpaeoniflorin | ||
| 31.01 | C15H12O7 | 303.0515 (1) | 285.0535[M−H−H2O]−, 125.0231[M−H−C6H4O3−3H2O]− | Taxifolin | ||
| 31.46 | C41H32O26 | 939.1140 (2.2) | 769.0530[M−H−C7H6O5]− | Pentagalloylglucose | ||
| 32.19 | C15H10O6 | 287.0551 (0.4) | 258.0529[M+H−CHO]+, 213.0552[M+H−H2O−2CO]+, 165.0163[M+H−C7H6O2]+ | Kaempferol | ||
| 32.19 | C21H20O11 | 449.1074 (−0.9) | 287.0532[M+H−C6H10O5]+ | Kaempferol-3-O-glucoside | ||
| 32.24 | C27H30O15 | 595.1653 (−0.8) | 593.1521 (0.8) | 287.0548[M+H−C12H20O9]+ | 285.0410[M−H−C12H20O9]− | Kaempferol-3-O-rutinoside |
| 33.37 | C14H12O4 | 245.0810 (0.8) | 243.0668 (2.3) | 199.0777[M+H−C2H6O]+, 181.0603[M+H−C2H6O−H2O]+, 161.0606[M+H−C4H4O2]+, 107.0544[M+H−C7H4O2−H2O]+ | 225.0572[M−H−H2O]−, 199.0766[M−H−C2H4O]−, 175.0763[M−H−C4H4O]−, 159.0459[M−H−C4H4O2]− | Oxyresveratrol |
| 35.71 | C25H24O13 | 533.1284 (−1) | 285.0759[M+H−C6H10O5−C3H2O3]+ | Calycosin-7-O-β-D-glc-6”-O-malonate | ||
| 36.01 | C9H16O4 | 187.0989 (4.5) | 125.0970[M−H−CO2−H2O]− | Skinorim | ||
| 37.33 | C9H6O2 | 147.0442 (1) | 103.0596[M+H−CO2]+, 91.0593[M+H−2CO]+, 77.0471[M+H−C3H2O2]+, 65.0479[M+H−C4H2O2]+, 51.0300[M+H−C5H4O2]+ | Coumarin | ||
| 37.56 | C18H16O8 | 359.0778 (1.6) | 197.0474[M−H−C9H6O3]−, 179.0358[M−H−C9H6O3−H2O]−, 161.0247[M−H−C9H6O3−2H2O]−, 123.0419[M−H−C11H8O6]− | Rosmarinic acid | ||
| 38.19 | C12H14O3 | 207.1018 (0.9) | 189.0890[M+H−H2O]+, 179.1067[M+H−CO]+, 165.0873[M+H−C2H2O]+, 161.0943[M+H−H2O−CO]+ | Senkyunolide F | ||
| 38.71 | C26H22O10 | 493.1151 (2.2) | 295.0623123.0419[M−H−C9H10O5]−, 159.0453[M−H−C9H10O5−C8H8O2]−, 109.0290[M−H−C9H10O5−C11H6O3]− | Salvianolic acid A | ||
| 40.71 | C22H22O9 | 431.1338 (0.2) | 269.0813[M+H−C6H10O5]+, 254.0563[M+H−C6H10O5−CH3]+, 237.0533[M+H−C6H10O5−CH3OH]+, 213.0902[M+H−C6H10O5−2CO]+ | Ononin | ||
| 41.36 | C36H30O16 | 719.1602 (−0.7) | 717.1488 (3.2) | 521.0991[M+H−C9H10O5]+, 341.0605[M+H−C9H10O5−C9H8O4]+, 323.0536[M+H−2C9H10O5]+ | 519.0952[M−H−C9H10O5]−, 339.0531[M−H−C9H10O5−C9H8O4]−, 321.0413[M−H−2C9H10O5]−, 295.0630[M−H−C9H10O5−C9H8O4−CO2]−, 279.0307[M−H−2C9H10O5−C2H2O]− | Salvianolic acid B |
| 45.27 | C16H12O5 | 285.0760 (0.9) | 283.0620 (3) | 270.0516[M+H−CH3]+, 253.0470[M+H−CH3OH]+, 225.0540[M+H−CH3OH−CO]+, 197.0580[M+H−CH3OH−2CO]+, 137.0245[M+H−C9H8O5]+ | 268.0385[M−H−CH3]−, 195.0483[M−H−CH3OH−2CO]−, 135.0056[M−H−C9H8O5]− | Calycosin |
| 46.93 | C17H16O5 | 301.1073 (0.9) | 299.0933 (2.7) | 167.0714[M+H−C8H6O2]+, | (6aR,11aR)-3-Hydroxy-9,10-dimethoxypterocarpan | |
| 48.25 | C30H32O12 | 583.1829 (1.4) | 165.0501[M−H−C24H18O7]−, 121.0278[M−H−C23H26O10]− | Benzoylpaeoniflorin | ||
| 49.21 | C9H8O | 133.0648 (0.4) | 115.0581[M+H−H2O]+, 105.0755[M+H−CO]+, 91.0609[M+H−C2H2O]+, 77.0468[M+H−C3H4O]+ | Cinnamaldehyde | ||
| 51.46 | C43H42O22 | 909.2125 (3.3) | 501.1065[M−H−C19H20O10]−, 407.0936[M−H−C24H22O12]− | Carthamin | ||
| 53.9 | C42H66O14 | 793.4401 (2.7) | 631.3946[M−H−C6H10O5]− | Chikusetsusaponin IVa | ||
| 54.24 | C47H72O20 | 955.4577 (3.4) | 835.4515[M−H−C4H8O4]−, 793.4461[M−H−C6H10O5]− | Achyranthoside C | ||
| 54.26 | C47H70O20 | 953.4443 (4.8) | 909.4571[M−H−CO2]−, 851.4411[M−H−C4H8O4]−, 793.4462[M−H−C5H4O6]− | Achyranthoside A | ||
| 54.46 | C12H14O3 | 205.0874 (2.1) | 161.0962[M−H−CO2]− | 3-Butyl-4-hydroxyphthalide | ||
| 54.82 | C16H12O4 | 269.0810 (0.8) | 267.0666 (1.3) | 254.0567[M+H−CH3]+, 237.0527[M+H−CH3OH]+, 213.0892[M+H−2CO]+ | 252.0428[M−H−CH3]+ | Formononetin |
| 60.83 | C19H18O4 | 311.1281 (1) | 267.1380[M+H−CO2]+ | Hydroxytanshinone IIA | ||
| 62.89 | C12H16O2 | 193.1225 (0.9) | 147.1187[M+H−H2O−CO]+, 137.0624[M+H−C4H8]+, 105.0745[M+H−H2O−CO−C3H6]+, 91.0606[M+H−H2O−CO−C4H8]+ | Senkyunolide A | ||
| 67.87 | C12H18O2 | 195.1378 (−0.7) | 177.1309[M+H−H2O]+, 149.1345[M+H−H2O−CO]+ | Neocnidilide | ||
| 68.04 | C18H14O3 | 279.1018 (0.8) | 261.0910[M+H−H2O]+, 233.0959[M+H−H2O−CO]+, 205.1012[M+H−H2O−2CO]+, 190.0776[M+H−H2O−2CO−CH3]+ | Dihydrotanshinone I | ||
| 68.42 | C12H14O2 | 191.1066 (−0.4) | 173.0976[M+H−H2O]+, 163.1125[M+H−C2H4]+, 155.0866[M+H−2H2O]+, 149.0612[M+H−C3H6]+, 145.1029[M+H−H2O−CO]+, 135.0462[M+H−C4H8]+ | Ligustilide | ||
| 70.72 | C20H18O5 | 339.1230 (1) | 279.1003[M+H−C2H4O2]+, 261.0908[M+H−C2H4O2−H2O]+, 233.0956[M+H−C2H4O2−H2O−CO]+, 205.0994[M+H−C2H4O2−H2O−2CO]+, 190.0763[M+H−C2H4O2−H2O−2CO−CH3]+ | Methyl tanshinonate | ||
| 74.36 | C19H20O3 | 297.1492 (2.1) | 279.1372[M+H−H2O]+, 268.1080[M+H−C2H4]+, 251.1422[M+H−H2O−CO]+, 237.0896[M+H−H2O−C3H6]+, 209.0957[M+H−H2O−C5H10]+ | Cryptotanshinone | ||
| 74.79 | C18H32O3 | 295.2292 (3.9) | 277.2176[M−H−H2O]−, 195.1400[M−H−C6H12O]− | 13-Hydroxy-9,11-hexadecadienoic acid | ||
| 75.02 | C18H12O3 | 277.0862 (0.8) | 249.0908[M+H−CO]+, 231.0756[M+H−CO−H2O]+, 221.0990[M+H−C3H4O]+, 193.1013[M+H−2CO]+ | Tanshinone I | ||
| 83.42 | C24H28O4 | 381.2063 (0.2) | 191.1069[M+H−C12H14O2]+, 173.0970[M+H−C12H14O2−H2O]+, 149.0623[M+H−C12H14O2−C3H6]+, 135.0470[M+H−C12H14O2−C4H8]+ | Levistilide A | ||
| 84.62 | C19H18O3 | 295.1335 (0.9) | 280.1076[M+H−CH3]+, 277.1222[M+H−H2O]+, 262.0984[M+H−CH3−H2O]+, 249.1267[M+H−H2O−CO]+ | Tanshinone IIA | ||
| 87.2 | C19H22O2 | 283.1695 (0.9) | 265.1598[M+H−H2O]+, 223.1107[M+H−H2O−C3H6]+, 207.1137[M+H−H2O−C3H6−CH3]+ | Miltirone | ||
| 97.22 | C18H35NO | 282.2796 (1.5) | 265.2540[M+H−NH3]+, 247.2422[M+H−H2O−NH3]+ | (Z)-9-Octadecenamide | ||
| 100.6 | C32H48O5 | 513.3578 (0.7) | 407.3295[M+H−CH2O2−C2H4O2]+, 173.1321[M+H−C25H24O]+ | Acetyl-11-keto-β-boswellic acid |