Table 3.
UHPLC-PAD-ESI/HRMS/MSn Data and Putative Identification of Hydroxycinnamic Acid Derivatives in Red Mustard Greens
| peak | tR (min) | [M − H]− | [M − H]− | error (ppm) | major and important MS2 ions (m/z) (%) | major or important MS3 ions (m/z) (%) | UV λmax (nm) | tentative identificationa |
|---|---|---|---|---|---|---|---|---|
| 69 | 23.30 | 193.0509 | C10H9O4 | 1.39 | 178 (19), 149 (50), 134 (100) | nd | ndb | ferulic acid** |
| 75 | 24.71 | 223.0610 | C11H11O5 | −0.88 | 208 (27), 179 (24), 164 (100) | 149 (100) | nd | sinapic acid** |
| 73 | 24.48 | 309.0618 | C14H13O8 | 0.68 | 193 (100), 133 (10) | 178 (8), 149 (20), 134 (100) | nd | feruloylmalic acid** |
| 20 | 12.24 | 337.0922 | C16H17O8 | −2.05 | 191 (8), 163 (100), 119 (6) | 119 (100) | nd | 3-p-coumaroylquinic acid** |
| 78 | 25.89 | 339.0724 | C15H15O9 | 0.72 | 223 (100) | 208 (17), 179 (15), 164 (100) | nd | sinapoylmalic acid** |
| 3 | 6.78 | 341.0862 | C15H17O9 | −4.71 | 203 (8), 179 (100), 161 (28), 135 (8) | 135 (100) | nd | caffeoylglucose** |
| 1 | 5.41 | 353.0870 | C16H17O9 | −0.81 | 191 (100), 179 (43), 173 (4), 135 (9) | 173 (72), 171 (36), 127 (100) | 222, 325 | 3-caffeoylquinic acid** |
| ad-1 | 19.1 | 367.1031 | C17H19O9 | −0.36 | 349 (16), 307 (11), 161 (100), 133 (15) | nd | nd | feruloylquinic acid |
| 24 | 13.00 | 371.0984 | C16H17O8 | 0.08 | 209 (100) | 194 (100), 165 (50) | nd | hydroxyferuloylglucose* |
| 50 | 18.72 | 385.1140 | C17H21O10 | −0.05 | 267 (100) | 249 (100), 207 (21), 175 (15), 113(95) | nd | sinapoylhexose* |
| 84 | 27.58 | 385.1508 | C17H21O10 | 1.02 | 307 (9), 284 (17), 223 (100), 179 (24) | 179 (100) | nd | sinapoylhexose* |
| ad-2 | 20.49 | 517.1194 | C21H25O15 | 0.604 | 337 (81), 247 (100), 229 (61), 193 (32) | nd | nd | feruloylgentiobiose |
| 16 | 11.28 | 547.1671 | C23H31O14 | 0.469 | 223 (100) | 208 (100), 179 (35), 164 (22) | nd | sinapoylgentiobiose* |
| ad-3 | 42.39 | 561.1584 | C27H29O13 | −1.87 | 355 (6), 337 (100), 223 (54), 175 (6) | 351 (76), 223 (55), 205 (100), 179 (11) | nd | feruloylsinapoylglucose |
| 119 | 40.39 | 591.1723 | C28H31O14 | 0.63 | 367 (100), 223 (64) | 352 (81), 223 (75), 205 (100), 164 (24) | nd | 1,2-disinapoylglucoside* |
| 118 | 40.91 | 693.2038 | C32H37O18 | 0.26 | 499 (100) | 259 (58), 193 (100), 175 (80) | nd | 1,2-diferuloylgentiobiose** |
| 94 | 39.76 | 709.1986 | C33H39O18 | 0.09 | 515 (100) | 275 (44), 223 (23), 209 (49), 191 (100) | nd | feruloylhydroxyferuloylgentiobiose |
| 112 | 32.39 | 723.2145 | C33H39O18 | 0.43 | 529 (100) | 289 (48), 223 (93), 205 (100), 190 (30) | nd | sinapoylferuloylgentiobiose |
| 113 | 38.43 | 723.2144 | C33H39O18 | 0.29 | 529 (100), 499 (21) | 289 (49), 223 (100), 205 (94), 190 (31) | 221, 328 | 1-sinapoyl-2-feruloylgentiobiose** |
| 114 | 38.63 | 723.2153 | C32H37O19 | 1.54 | 499 (100) | 259 (51), 217 (23), 193 (100), 175 (80) | nd | sinapoylferuloylgentiobiose** |
| 80 | 38.78 | 725.1946 | C33H39O19 | 1.58 | 523 (23), 515 (100), 233 (31) | 275 (68), 233 (77), 209 (45), 191 (100) | nd | dihydroxyferuloylgentiobiose |
| 92 | 26.10 | 739.2094 | C33H39O19 | 0.40 | 515 (100) | 275 (38), 233 (22), 209 (44), 191 (100) | nd | sinapoylhydroxyferuloylgentiobiose* |
| 93 | 31.36 | 739.2095 | C34H41O19 | 0.54 | 529 (17), 515 (100), 247 (11) | 275 (34), 233 (26), 209 (57), 191 (100) | nd | sinapoylhydroxyferuloylgentiobiose* |
| 64 | 31.69 | 753.2253 | C34H41O19 | 0.73 | 529 (100), 487 (6) | 427 (16), 247 (20), 223 (100), 205 (45) | nd | disinapoylgentiobiose |
| 108 | 21.97 | 753.2258 | C34H41O19 | 1.39 | 529 (100) | 289 (53), 247 (25), 223 (100), 205 (98) | 226, 329 | 1,2-disinapoylgentiobiose** |
| 122 | 37.32 | 753.2253 | C39H49O23 | 0.73 | 529 (100) | 289 (42), 247 (18), 223 (87), 205 (100) | nd | disinapoylgentiobiose |
| 79 | 43.29 | 885.2678 | C43H47O21 | 0.89 | 723 (100), 499 (26) | 499 (100) | nd | sinapolyferuloyltriglucose* |
| 126 | 25.95 | 899.2614 | C40H51O24 | −0.15 | 705 (8), 675 (100), 499 (7), 481 (11) | 499 (100), 481 (72) | nd | diferuloylsinapoylgentiobiose* |
| 82 | 46.80 | 915.2775 | C44H49O22 | −0.08 | 753 (100), 529 (11) | 529 (100), 289 (6), 223 (6) | nd | disinapoyltriglucoside |
| 124 | 26.55 | 929.2717 | C44H49O22 | −0.43 | 705 (100), 511 (7) | 529 (56), 511 (29), 499 (100), 481 (79) | 222, 327 | 1,2′-disinapoyl-2-feruloylgentiobiose** |
| 125 | 45.44 | 929.2719 | C44H49O22 | −0.21 | 735 (100), 705 (8), 529 (8), 511 (11) | 529 (100), 511 (95), 497 (29), 481 (32) | nd | disinapoylferuloylgentiobiose |
| 129 | 45.81 | 929.2717 | C43H47O23 | −0.43 | 705 (100), 511 (8) | 529 (100), 511 (78), 497 (29), 481 (32) | nd | disinapoyltriglucoside |
| 97 | 48.22 | 931.2515 | C44H47O23 | 0.15 | 739 (11), 721 (100), 515 (18) | 529 (21), 515 (100), 497 (13), 275 (7) | nd | sinapoyldihydroxyferuloylgentiobiose |
| 110 | 33.42 | 945.2675 | C44H49O23 | 0.52 | 721 (100), 515 (11) | 529 (19), 515 (100), 497 (9), 275 (9) | nd | disinapoylhydroxyferuloylgentiobiose* |
| 121 | 38.05 | 945.2673 | C44H49O23 | 0.31 | 747 (10), 729 (10), 721 (100), 515 (9) | 529 (19), 515 (100), 497 (7), 275 (10) | nd | disinapoylhydroxyferuloylgentiobiose* |
| 120 | 42.28 | 959.2822 | C45H51O23 | −0.48 | 755 (11), 529 (100), 447 (10), 331 (24) | nd | nd | trisingentiobiose |
| 123 | 42.14 | 959.2830 | C45H51O23 | 0.35 | 735 (100), 529 (7), 511 (11) | 529 (100), 511 (84) | 222, 327 | 1,2,2′-trisinapoylgentiobiose** |
| 127 | 44.11 | 959.2820 | C45H51O23 | −0.69 | 735 (100) | 529 (100), 511 (82) | nd | trisingentiobiose |
| 128 | 47.65 | 959.2836 | C45H51O23 | 0.98 | 735 (100), 529 (10), 511 (9) | 529 (100), 511 (79) | nd | trisingentiobiose |
| 95 | 32.65 | 1091.3252 | C50H59O27 | 0.26 | 929 (100), 705 (20) | 705 (100), 515 (9) | nd | disinapolyferuloyltriglucose |
a *
known brassica hydroxycinnamic acid derivatives.
**
, known brassica hydroxycinnamic acid derivatives identified with reference compound in the database.
b
nd, not detected.