Table 2. Compound Name, Retention Time, High-Resolution Mass of the Deprotonated Molecule, Formula, Error between Calculated and Measured Values, and MSn Data of the Flavonol Glycosides and Other Compounds in Rorippa indica.
| compound putative identification (code)a | tR(min) | [M – H]− (Da) | formula | error (ppm) | MS2 fragments (m/z) (%) | MS3 fragments (m/z) (%) | MS4 fragments (m/z) (%) | MS5 fragments (m/z) (%) |
|---|---|---|---|---|---|---|---|---|
| malic acidb | 2.02 | 133.0137 | C4H5O5 | –4.109 | 115 (100) | 71 (100) | ||
| vanillic acidb | 5.13 | 167.0349 | C8H704 | –0.491 | 152 (100), 123 (65), 108 (16) | |||
| citric acidb | 2.25 | 191.0193 | C6H707 | –3.276 | 173 (26), 111 (100) | 67 (100) | ||
| trans-ferulic acidb | 23.48 | 193.0503 | Cl0H9O4 | –1.720 | 178 (26), 149 (56), 134 (100) | 106 (100) | ||
| cis-feruulic acidb | 25.08 | 193.0503 | C10H9O4 | –1.720 | 178 (26), 149 (56), 134 (100) | 106 (100) | ||
| trans-sinapic acidb | 20.81 | 223.0241 | C10H7O6 | –3.189 | 195 (8), 179 (100) | 135 (100), 109 (66) | ||
| cis -sinapic cidb | 22.00 | 223.0241 | C10H7O6 | –3.189 | 195 (8), 179 (100) | 135 (100), 109 (66) | ||
| dihydroxybenzoylpentoseb | 6.90 | 285.0611 | C12H13O8 | –1.721 | 165 (6), 153 (100), 152 (33), 109 (7) | 109 (100) | ||
| dihydroxybenzoylpentoseb | 8.10 | 285.0611 | C12H13O8 | –1.721 | 153 (100) | 109 (100) | ||
| dihydroxybenzoylpentoseb | 9.23 | 285.0611 | C12H13O8 | –1.721 | 153 (100) | 109 (100) | ||
| p -coumaroylmalic acidb | 20.59 | 279.0505 | C13H11O7 | –1.885 | 163 (100), 133 (70) | |||
| hydroxybenzoylhexoseb | 6.80 | 299.0767 | C13H15O8 | –1.808 | 137 (100) | 93 (100) | ||
| hydroxybenzoylhexoseb | 8.44 | 299.0767 | C13H15O8 | –1.808 | 137 (100) | |||
| dihydroxybenzoylhexoseb | 4.27 | 315.0717 | C13H15O9 | –1.445 | 225 (12), 165 (14), 163 (8), 153 (100), 152 (31) | |||
| dihydroxybenzoylhexoseb | 5.62 | 315.0716 | C13H15O9 | –1.762 | 153 (100) | |||
| dihydroxybenzoylhexoseb | 6.33 | 315.0717 | C13H15O9 | –1.445 | 169 (100), 151 (31) | |||
| galloylquinic acidsb | 4.42 | 343.0665 | C14H15O10 | –1.661 | 299 (28), 153 (100) | |||
| km rhamnoside | 47.97 | 431.0982 | C21H19O10 | –0.394 | 285 (100), 284 (27) | 257 (45), 241 (40), 213 (14), 151 (100) | ||
| km rhamnoside | 46.87 | 431.0984 | C21H19O10 | 0.070 | 285 (100), 284 (30) | 257 (39), 241 (35), 213 (13), 151 (100) | 107 (100), 83 (7) | 65 (100), 63 (41) |
| sinapoylhexose + formic acidb | 16.01 | 431.1919 | C20H31O11 | –0.859 | 385 (100) | 223 (80), 205 (77), 161 (28), 153 (100) | ||
| km hexoside | 32.80 | 447.0927 | C21H19O11 | –1.307 | 327 (22), 301 (49), 300 (11), 285 (100), 284 (93) | |||
| km 3-O-hexoside | 30.58 | 447.0930 | C21H19O11 | –0.636 | 327 (16), 285 (57), 284 (100), 255 (11) | 255 (100), 227 (10) | 255 (24), 227 (88), 211 (100) | |
| km 3-O-hexoside (F-5)b | 32.17 | 447.0931 | C21H19O11 | –0.413 | 327 (20), 285 (56), 284 (100), 255 (15) | 255 (100), 227 (13) | 255 (19), 227 (100), 211 (61) | 227 (23), 199 (56), 183 (100) |
| lariciresinol-4′-glucosideb | 30.91 | 521.2023 | C26H33O11 | –1.026 | 503 (11), 449 (9), 359 (18), 341 (100), 179 (49) | |||
| km 3-O-dirhamnosideb | 33.59 | 577.1555 | C27H29O14 | –1.349 | 431 (100), 285 (25) | 285 (100), 284 (14) | 257 (77), 243 (100), 213 (93) | |
| km rhamnosylhexoside | 17.35 | 593.1505 | C27H29O15 | –1.169 | 503 (43), 473 (100), 383 (25), 353 (30) | 383 (22), 353 (100) | 325 (100), 297 (50) | 297 (100) |
| km 3-O-hexoside-7-O-rhamnoside | 21.04 | 593.1503 | C27H29O15 | –1.506 | 447 (100), 431 (72) | 285 (100), 284 (41) | 257 (50), 241 (33), 151 (100) | 107 (100) |
| km 3-O-rhamnosylhexoside (F-l)b | 28.22 | 593.1491 | C27H29O15 | –3.529 | 447 (100) | 327 (16), 285 (41), 284 (100), 255 (12) | 255 (100) | 227 (100), 211 (63) |
| km 3-O-rhamnosylhexoside (F-2)b | 26.52 | 593.1500 | C27H29O15 | –2.012 | 447 (100), 431 (41), 285 (16) | 327 (22), 285 (20)284 (100), 255 (15) | 255 (100), 227 (11) | 255 (13), 227 (100), 211 (57) |
| km 3-O-rhamnosylhexoside | 30.80 | 593.1504 | C27H29O15 | –1.337 | 473 (6), 447 (100), 43 1(37), 285 (12) | |||
| km 3-O-rhamnosylhexoside | 31.13 | 593.1504 | C27H29O15 | –1.337 | 473 (8), 447 (100), 431 (35), 285 (18) | |||
| km 3-O-hexoside-7-O-hexoside | 16.92 | 609.1469 | C27H29O16 | 1.300 | 489 (14), 447 (100) | 327 (17), 285 (42), 284 (100), 255 (14) | ||
| km 3-O-hexoside-7-O-hexoside | 18.79 | 609.1471 | C27H29O16 | 1.629 | 447 (100) | 327 (20), 285 (49), 284 (100), 255 (17) | 255 (100) | 227 (100), 211 (69) |
| qn 3-O-hexosylrhamnoside | 22.42 | 609.1470 | C27H29O16 | 1.465 | 463 (81), 447 (100), 446 (33), 301 (32) | |||
| qn 3-O-rhamnosylhexoside (rutin)b | 23.42 | 609.1472 | C27H29O16 | 1.793 | 463 (100), 447 (23), 301 (12) | 301 (100), 300 (26) | ||
| qn 3-O-hexosylrhamnoside (F-3)b | 24.54 | 609.1470 | C27H29016 | 1.465 | 463 (67), 447 (100), 446 (34), 301 (31) | 301 (100), 299 (10) | 255 (22), 179 (71), 151 (100) | 107 (100) |
| qn 3-O-hexosylrhamnosideb | 25.82 | 609.1470 | C27H29016 | 1.465 | 463 (64), 447 (100), 446 (25), 301 (31), 285 (11) | 301 (100) | 255 (27), 179 (46), 151 (100) | |
| qn 3-O-hexosylrhamnosideb | 26.17 | 609.1470 | C27H29016 | –1.467 | 463 (56), 447 (100), 301 (29) | 301 (100) | ||
| is 3-O-rhamnosylhexosideb | 30.31 | 623.1611 | C28H29017 | –1.056 | 477 (100), 461 (41), 315 (9) | 357 (19), 314 (100), 285 (8), 271 (6) | 285 (100), 271 (75), 243 (27) | 270 (100) |
| qn 3-O-hexoside-7-O-hexoside | 15.60 | 625.1398 | C29H31O16 | –1.956 | 463 (100), 301 (22) | 301 (100), 300 (32) | ||
| km 3-O-acetyl-hexosylrhamnoside | 31.43 | 635.1605 | C29H31O16 | –1.980 | 489 (57), 431 (100), 430 (12), 285 (73) | |||
| km 3-O-rharnnosylpentasylrhamnoside (F-6) | 34.46 | 709.1978 | C32H37O18 | –1.040 | 563 (100) | 413 (35), 285 (39), 284 (100), 255 (17) | ||
| km 3-O-dirhamnosylpentoside | 33.19 | 709.1972 | C32H37O18 | –1.886 | 665 (14), 547 (8), 489 (7), 447 (100), 285 (20) | |||
| km 3-O-(p-coumaroylhexosyl)rhamnoside | 45.84 | 739.1877 | C36H35O17 | –0.369 | 593 (100), 285 (7) | 447 (6), 285 (100) | 257 (68), 241 (37), 151 (100) | 107 (100), 83 (10) |
| km 3-O-rhamnosylhexosylhexoside | 24.73 | 755.2031 | C33H39O20 | –1.479 | 609 (100) | 285 (100) | 267 (31), 257 (100), 229 (44), 151 (30) | |
| km 3-O-rhamnosylhexosylhexoside | 26.21 | 755.2030 | C33H39O20 | –1.346 | 609 (100) | 285 (100) | 267 (42), 257 (100), 239 (29), 229 (56) | |
| km 3-O-rhamnosylhexosylhexoside | 27.94 | 755.2023 | C33H39O20 | –2.273 | 609 (100), 431 (17), 285 (7) | 285 (100) | 267 (31), 257 (100), 229 (30), 151 (71) | |
| km 3-O-p-coumaroylhexosylhexosideb | 37.65 | 755.1826 | C36H35O18 | –0.380 | 609 (100) | 447 (16), 323 (49), 285 (100), 221 (6) | 257 (100), 241 (42), 229 (45), 151 (74) | |
| km 3-O-p-coumaroylhexosylhexosideb | 39.03 | 755.1814 | C36H35O18 | –1.969 | 609 (100) | 447 (17), 323 (51), 285 (100) | ||
| km 3-O-feruloylhexosylrhamnosideb | 30.24 | 769.1975 | C37H37O18 | –1.349 | 575 (100), 455 (12) | 455 (100) | 335 (100) | 307 (100), 306 (19), 241 (10) |
| km 3-O-feruoylrhamnosylhexoside (F-4) | 42.70 | 769.1974 | C37H37O18 | –1.479 | 623 (100) | 323 (100), 299 (66), 285 (68), 284 (15) | 263 (46), 221 (100), 179 (82), 177 (36) | |
| km 3-O-feruloylrhamnosylhexoside | 46\66 | 769.1972 | C37H37O18 | –1.739 | 653 (7), 623 (100, −146), 285 (7) | 447 (6), 299 (24), 285 (100) | 257 (77), 241 (43), 213 (23), 151 (100) | |
| km 3-O-caffeoyldihexoside | 31.67 | 771.1797 | C36H35O19 | 2.461 | 609 (47), 608 (6), 447 (100), 327 (6), 285 (25) | |||
| qn 3-O-rhamnosyldihexosideb | 22.95 | 771.1971 | C33H39O21 | –2.374 | 625 (100), 609 (68), 463 (40) | |||
| km 3-O -sinapoylhexoside-7-O -rhamnoside | 42.40 | 799.2093 | C38H39O19 | 0.248 | 653 (100) | 353 (100), 339 (22), 299 (50), 285 (39) | 251 (97), 209 (100), 207 (42), 191 (52) | |
| km 3-O -sinapoyIhexosicle-7-O -rhamnoside | 46.26 | 799.2080 | C38H39O19 | –1.379 | 653 (100), 431 (10), 285 (15) | |||
| qn 3-O-sinapoyldihexoside | 41.60 | 831.1974 | C38H39O21 | –1.842 | 787 (100), 641 (42), 625 (57), 607 (7), 479 (74) | |||
| km 3-O-hydroxybenzoylhexoside-7-O-dihexoside | 31.17 | 891.2185 | C40H43O23 | –1.751 | 729 (96), 567 (100) | |||
| qn3-O-hexoside-7-O-methoxybenzoyldihexoside | 33.57 | 921.2290 | C41H45O24 | –1.764 | 593 (25), 463 (100), 457 (37) | |||
| km 3-O -caffeoyldihexoside-7-O -rhamnoside | 32.85 | 917.2340 | C42H45O23 | –1.865 | 771 (100), 755 (29), 609 (31) | 609 (100) | 447 (26), 323 (50), 285 (100), 221 (7) | |
| km 3-O -feruloyldihexoside-7-O -rhamnoside | 34.95 | 931.2505 | C43H47O23 | –0.924 | 785 (100), 623 (10) | 623 (100), 447 (47), 285 (7) | ||
| km 3-O-feruoyldihexoside-7-O-rhamnoside | 38.95 | 931.2503 | C43H47O23 | –1.139 | 785 (100), 769 (38), 623 (54), 447 (37), 431 (6) | 623 (100, −162), 447 (72), 285 (13) | ||
| km 3-O-sinapoyldihexoside-7-O-rhamnoside | 34.46 | 961.2604 | C44H49O24 | –1.587 | 815 (100), 799 (12), 653 (18), 447 (10) | 653 (100), 447 (45), 285 (8) | ||
| qn 3-O-sinapoylhydroxyferuoyl-dihexoside-7-O-hexoside | 39.84 | 1185.2914 | C54H57O30 | –2.205 | 1039 (23), 1023 (100), 893 (12), 877 (18) | 877 (100), 861 (93), 861 (37), 731 (61) |
a
is, isorhamnetin; km, kaempferol; qn, quercetin.
b
Identified using in-house database.