Table 1. Compound Code, Putative Identification, Retention Time, High-Resolution Mass of the Deprotonated Molecule, Formula, Error between Calculated and Measured Values, and MSn Data of the Glucosinolates in Rorippa indica.
| code | glucosinolate putative identificationa | tR(min) | [M – H]− (Da) | formula | error (ppm) | MS2 fragments (%) | MS3 fragments (%) | MS4 fragments (%) |
|---|---|---|---|---|---|---|---|---|
| GS-11 | 4-methoxyindol-3-ylmethylglucosinolate | 11.85 | 477.0635 | C17H21Ol0)N2S2 | –1.697 | 459 (61), 291 (39), 275 (61), 259 (100), 235 (28) | ||
| GS-12 | hydroxyundecylglucosinolate | 33.33 | 488.1624 | C18H34O10NS2 | –1.149 | 471 (90), 470 (60), 444 (50), 291 (40), 275 (40), 259 (100), 246 (30), 201 (30), 145 (30) | 470 (89), 291 (33), 275 (44), 259 (100) | |
| GS-7 | 8-(methylsulfinyl)octylglucosinolate (glucohirsutin) | 11.39 | 492.1031 | C16H30O10NS3 | –1.283 | 428 (100, −64) | 275 (36), 259 (100) | |
| GS-4 | 7-(methylsulfonyl)heptylglucosinolate | 6.67 | 494.0823 | C15H28O11NS3 | –1.409 | 476 (21), 291 (100), 275 (32), 259 (79), 252 (21) | ||
| GS-8 | 9-(methylsulfinyl)nonylglucosinolate (glucoarabin) | 17.66 | 506.1188 | C17H32O10NS3 | –0.951 | 442 (100, −64) | 275 (46), 259 (100) | 241 (12), 139 (100), 97 (44), 89 (8) |
| GS-9 | isomer of GS-8 | 18.71 | 506.1189 | C17H32O10NS3 | –0.951 | 442 (100) | ||
| GS-5 | 8-(methylsulfonyl)octylglucosinolate | 12.24 | 508.0978 | C16H30O11NS3 | –1.665 | 291 (100), 275 (21), 259 (45), | 97 (100) | |
| GS-10 | 10-(methylsulfinyl)decylglucosinolate | 25.28 | 520.1347 | C18H34O10NS3 | –0.637 | 456 (100) | 376 (16), 291 (18), 278 (16), 275 (47), 26 3(20), 259 (100) | 241 (12), 223 (10), 139 (100), 97 (38) |
| GS-1 | 9-(methylsulfonyl)nonylglucosinolate | 18.88 | 522.1134 | C17H32O11NS3 | –1.716 | 442 (12), 329 (16), 291 (100), 280 (27), 275 (30), 259 (73), 227 (6) | 97 (100) | |
| GS-2 | isomer of GS-1 | 21.00 | 522.1136 | C17H32O11NS3 | –1.333 | 522 (33), 504 (100), 478 (33), 476 (56), 450 (33), 444 (33), 291 (44), 259 (56) | ||
| GS-3 | isomer of GS-1 | 10.39 | 522.1138 | C17H32O11NS3 | –0.950 | 458 (100) | 378 (39), 332 (35), 280 (26), 275 (30), 259(100), 235 (30) | |
| GS-6 | 10-(methylsulfonyl)decylglucosinolate | 27.25 | 536.1301 | C18H34O11NS3 | 1.125 | 456 (11), 343 (14), 340 (6), 294 (20), 291 (100), 275 (26), 259 (58) | 97 (100) | |
| GS-13 | 9-(methylsulfonyl)hydroxynonylglucosinolate | 5.41 | 538.1082 | C17H32O12NS3 | –1.878 | 520 (53), 494 (24), 458 (24), 291 (100), 275 (41), 259 (59) | ||
| GS-14 | isomer of GS-12 | 6.47 | 538.1082 | C17H32O12NS3 | –2.594 | 520 (45), 494 (36), 450 (27), 448 (27), 362 (27), 296 (45), 291(100), 259 (55) | ||
| GS-15 | isomer of GS-12 | 7.74 | 538.1060 | C17H32O12NS3 | 0.298 | 296 (16), 291 (100), 275 (24), 259 (44) | ||
| GS-16 | isomer of GS-12 | 10.55 | 538.1080 | C17H32O12NS3 | –2.250 | 495 (26), 360 (21), 296 (26), 291 (100), 259 (21) | ||
| GS-17 | 10-(methylsulfonyl)hydroxydecylglucosinolate | 10.97 | 552.1238 | C18H34O12NS3 | –2.761 | 508 (17), 310 (11), 291 (100), 275 (20), 259 (37) | ||
| GS-18 | isomer of GS-16 | 13.34 | 552.1240 | C18H34O12NS3 | –1.559 | 534 (38), 340 (38), 310 (38), 291 (100) | ||
| GS-30 | glucoside of methylthioethylenylpentylglucosinolate | 28.07 | 622.1300 | C21H36O14NS3 | –0.546 | 326 (100, −296), 299 (22) | ||
| GS-31 | glucoside of 7-methylthio-3-oxoheptylglucosinolate | 22.16 | 638.1245 | C21H36O15NS3 | –1.182 | 620 (7), 522 (20), 326 (100, −312), 299 (22), 280 (33) | 494 (14), 442 (11), 423 (7), 407 (25), 391 (100), 264 (7) | |
| GS-32 | glucoside of 8-methylthiooctylglucosinolate | 21.15 | 638.1608 | C22H40O14NS3 | –1.316 | 574 (100, −64) | 423 (11), 407 (37), 391 (100), 191(16) | |
| GS-33 | glucoside of 7-(methylsulfinyl)heptylglucosinolate | 16.51 | 640.1403 | C21H38O15NS3 | –0.945 | 623 (62), 550 (62), 391 (100), 390 (38) | ||
| GS-23 | glucoside of 9-(methylsulfinyl)nonylglucosinolate | 22.55 | 654.1554 | C22H40O15NS3 | –1.765 | 423 (88), 407 (42), 391 (100), 373 (12), 359 (21) | ||
| GS-27 | glucosides of 9-(methylsulfinyl)nonylglucosinolate | 18.58 | 668.1708 | C23H42O15NS3 | –2.102 | 604 (100) | 453 (25), 437 (100), 421 (100), 332 (38), 264 (100) | |
| GS-28 | isomer of GS-27 | 16.70 | 668.1712 | C23H42O15NS3 | –1.504 | 604 (100) | 528 (17), 453 (28), 437 (56), 421 (100), 403 (22) | |
| GS-29 | glucoside of (R)-10-(methylsulfinyl)decylglucosinolate | 22.79 | 682.1868 | C24H44O15NS3 | –1.546 | 618 (100) | ||
| GS-19 | glucosides of 9-(methylsulfonyl)nonylglucosinolate | 17.68 | 684.1663 | C23H42O16NS3 | –1.198 | 666 (59), 522 (91), 453 (100), 437 (23), 421 (45), 326 (23), 259 (14) | ||
| GS-20 | isomer of GS-19 | 16.08 | 684.1658 | C23H42O16NS3 | –1.928 | 453 (81), 437 (29), 421 (100) | ||
| GS-21 | isomer of GS-19 | 16.84 | 684.1630 | C23H42O16NS3 | 2.563 | 643 (21), 453 (100, −231), 437 (42), 421 (96), 389 (42) | ||
| GS-22 | isomer of GS-19 | 20.92 | 684.1658 | C23H42O16NS3 | –1.928 | 453 (100), 437 (83), 421 (72), 389 (18), 344 (66), 326 (18), 307 (11), 280 (15) | ||
| GS-24 | glucosides of 10-(methylsulfonyl)decylglucosinolate | 23.37 | 698.1812 | C24H44O16NS3 | –2.248 | 681 (31), 680 (23), 639 (23), 453 (100), 437 (31), 421 (23) | ||
| GS-25 | isomer of GS-31 | 24.29 | 698.1821 | C24H44O16NS3 | –0.959 | 680 (10), 662 (12), 453 (95), 437 (25), 421 (100), 389 (8), 343 (10) | ||
| GS-26 | isomer of GS-31 | 28.18 | 698.1815 | C24H44O16NS3 | –1.818 | 680 (100), 652 (45), 626 (27), 537 (27), 528 (27), 453 (64), 437 (36), 421 (64), 358 (64) |
a
GS, glucosinolate.