Table 2.
Compound identification by (HR) HPLC-ESI-QToF MS/MS in C. siliqua extract.
| Peak No. | Rt Min |
Identity | [M-H]− * m/z |
Molecular Formula | Δ ppm | MS/MS § m/z |
References | Confidence Level # |
|---|---|---|---|---|---|---|---|---|
| 1 | 2.64 | Gallic acid glucoside | 331.0677 | C13H16O10 | 0.3297 | 271.0456(14)/211.0230(13)/169.0132(100) | [5,29] | 2 |
| 2 | 3.38 | Gallic acid | 169.0144 | C7H6O5 | 0.1532 | 125.0243(100) | [5,29] | 1 |
| 3 | 3.72 | (iso)butyryl-dihexose | 457.1567 [FA] | C16H28O12 | −1.1088 | 411.1508(9)/342.1085(88)/87.046(12) | [29] | 3 |
| 4 | 4.15 | Gallic acid glucoside | 331.06709 | C13H16O10 | 0.3297 | 271.0443(65)/211.0243(72)/169.0134(100) | [29] | 2 |
| 5 | 4.26 | Digalloyl glucose | 483.0783 | C20H20O14 | 0.4729 | 331.0661(47)/313.0562(27)/169.0144(100) | [5,29] | 2 |
| 6 | 4.93 | Monogalloyl dihexoside | 493.1201 | C19H26O15 | 0.8063 | 313.0564(100)/283.0431(72)/169.0133(54) | [5,29,30] | 3 |
| 7 | 5.09 | Unknown | 417.1172 | C17H30O14 | 4 | |||
| 8 | 5.35 | Monogalloyl dihexoside | 493.1201 | C19H26O15 | 0.3063 | 313.0565(100)/271.0438(65)/169.0129(60) | [29] | 3 |
| 9 | 5.51 | Monogalloyl dihexoside | 493.1201 | C19H26O15 | 1.0063 | 313.0571(100)/283.0454(63)/169.0135(87) | [29] | 2 |
| 10 | 5.90 | (iso)Btyryl-dihexose | 411.1518 | C16H28O12 | −1.0943 | 323.0981(28)/179.0558(9) | [29] | 3 |
| 11 | 6.43 | (iso)Butyryl-hexose-pentose | 427.1466 [FA] | C15H26O11 | −0.9178 | 381.1402(4)/125.0239(31)/87.0460(36) | [29] | 3 |
| 12 | 6.65 | Digalloyl glucose | 483.0783 | C20H20O14 | 0.6233 | 331.0672(26)/313.0565(20)/169.0141(100) | [5,29] | 2 |
| 13 | 6.86 | (iso)Butyryl-hexose-pentose | 427.1466 [FA] | C15H26O11 | −0.793 | 233.0627(8)/87.0450(37)/59.0144(65) | [29] | 3 |
| 14 | 7.16 | (iso)Butyryl-hexose-pentose | 427.1466 [FA] | C15H26O11 | −0.9045 | 149.0448(6)/87.0456(85)/59.0145(56) | [29] | 3 |
| 15 | 7.46 | (iso)Butyryl-dihexose | 457.1567 [FA] | C16H28O12 | −1.1092 | 341.1090(13)/323.0978(11)/87.0463(44) | [29] | 3 |
| 16 | 7.86 | (iso)Butyryl-dihexose | 411.1518 | C16H28O12 | −1.0699 | 341.1083(4)/87.046(35)/59.0145(14) | [29] | 3 |
| 17 | 7.96 | (iso)Butyryl-dihexose | 411.1518 | C16H28O12 | −1.1092 | 341.1087(6)/87.0457(34) | [29] | 3 |
| 18 | 8.45 | (iso)Butyryl-dihexose | 411.1518 | C16H28O12 | −1.1092 | 341.1086(5)/87.0468(25) | [29] | 3 |
| 19 | 9.12 | Methyl gallic acid | 183.0300 | C8H8O5 | 0.1031 | 168.0064(14)/124.0169(100) | [5] | 2 |
| 20 | 9.66 | Unknown | 443.1923 | C21H32O10 | −0.6477 | 89.0260(41)/71.0145(33)/59.0154(49) | [29] | 4 |
| 21 | 10.03 | Acylated hexose-pentose | 417.1144 [FA] | C16H28O11 | 0.2744 | 293.0878(29)/101.0614(100) | [18] | 3 |
| 22 | 10.17 | Acylated hexose-pentose | 441.1615 [FA] | C16H28O11 | −1.4446 | 101.0625(66)/71.0144(47)/59.0151(88) | [29] | 3 |
| 23 | 10.59 | Acylated hexose-pentose | 441.1615 [FA] | C16H28O11 | −1.4446 | 101.0613(49)/71.0123(24)/59.015(61) | [29] | 3 |
| 24 | 10.77 | Digalloyl glucose | 483.0783 | C20H20O14 | −1.22 | 331.0669(17)/313.0563(17)/169.0135(94) | [5,29] | 2 |
| 25 | 11.04 | Unknown | 261.0879 | C13H14N2O4 | 1.224 | 4 | ||
| 26 | 11.13 | Trigalloyl glucose | 635.0886 | C27H24O18 | 0.8457 | 465.0682(88)/169.0134(28) | [5,29] | 2 |
| 27 | 11.47 | Acylated hexose-pentose | 461.1296 [FA] |
C18H24O11 | −0.7563 | 121.0299(100) | [29] | 3 |
| 28 | 12.21 | Acylated hexose-pentose | 461.1296 [FA] |
C18H24O11 | −1.0071 | 267.0890(11)/121.0284(100) | [29] | 3 |
| 29 | 12.24 | Siliquapyranone | 595.1309 | C26H28O16 | 0.4416 | 483.0773(8)/331.0625(11)/169.0124(100) | [5,29] | 2 |
| 30 | 12.89 | Trigalloyl glucose isomer | 635.0888 | C27H24O18 | −0.5480 | 465.0675(94)/169.0126(13) | [5,29] | 2 |
| 31 | 13.94 | Unknown | 186.1140 | C9H17NO3 | −0.2786 | [29] | 4 | |
| 32 | 14.27 | Ethyl gallic acid | 197.046 | C9H10O5 | 0.453 | 169.0134(26)/125.0245(100)/124.0153(58) | [18] | 3 |
| 33 | 14.93 | Trigalloyl glucose isomer | 635.0888 | C27H24O18 | 0.9724 | 465.0681(92)/169.0124(11) | [5,29] | 2 |
| 34 | 16.20 | Gallic acid derivative | 401.1095 | C17H22O11 | 0.5649 | 169.0138(100)/123.0084(65)/101.0616(50) | [5] | 2 |
| 35 | 17.51 | Benzoic acid | 121.02935 | C7H6O2 | −0.3030 | 77.0397(100) | [31] | 2 |
| 36 | 18.99 | Myricetin deoxyhexoside | 463.0876 | C21H20O12 | −0.5996 | 317.0272(16)/316.0207(100) | [5,29] | 2 |
| 37 | 19.76 | Quercetin hexoside | 463.0876 | C21H20O12 | 0.1004 | 301.0359(39)/300.0271(100) | [5,29] | 2 |
| 38 | 20.25 | p-Coumaroyl galloyl hexose | 477.10464 | C22H22O12 | −0.2197 | 331.0645(21)/169.0138(100)/125.0234(31) | [5] | 2 |
| 39 | 20.65 | Quercetin pentoside | 433.07735 | C20H18O11 | −1.1749 | 301.0337(59)/300.0283(100) | [5,29] | 2 |
| 40 | 21.11 | Gallic acid derivative | 507.11438 | C23H24O13 | −1.2278 | 235.0621(100)/169.0156(83) | [5] | 2 |
| 41 | 21.42 | Unknown | 435.09317 | C20H20O11 | −0.9888 | 4 | ||
| 42 | 22.01 | Quercetin-3-O-rhamnoside | 447.09389 | C21H20O11 | 0.9150 | 301.0336(40)\300.0273(100)\271.0248(16) | [5,29] | 1 |
| 43 | 24.81 | Kaempferol deoxyhexoside | 431.09883 | C21H20O10 | 1.7355 | 285.0404(19)/284.0294(22)/255.0280(31) | [5,29] | 2 |
| 44 | 26.23 | Tetrahydroxy flavanone | 287.05581 | C15H12O6 | −0.9017 | 151.0042(100)\135.0459(58) | [5] | 2 |
| 45 | 28.73 | Kaempferol | 285.0441 | C15H9O6 | 0.0384 | / | [5,29] | 1 |
* FA: formic acid adduct; § in parentheses the relative intensity; # according to [28].