Table 1.
Tentative identification of LME metabolites by UPLC-qTOF-MS in their negative and positive ion modes.
| No. | Rt. | m/z | [M−H]−/[M+H]+ | MS/MS | Error (ppm) | Tentative Identification |
|---|---|---|---|---|---|---|
| 1 | 0.951 | 191.0561 | C7H11O6− | 127 | −2.54 | Quinic acid |
| 2 | 1.003 | 133.0142 | C4H5O5− | 115 | 4.08 | Malic acid |
| 3 | 1.059 | 290.0881 | C11H16NO8− | 200, 128 | −8.11 | Deoxy-dehydro-N-acetyl neuraminic acid |
| 4 | 1.493 | 167.0197 | C4H7O7− | 124 | −8.18 | Tartaric acid |
| 5 | 2.569 | 163.0401 | C9H7O3− | 145, 119 | −1.42 | P-coumaric acid |
| 6 | 2.843 | 169.0142 | C7H5O5− | 125 | −2.05 | Gallic acid |
| 7 | 3.558 | 341.0878 | C15H17O9− | 179, 161 | −0.57 | Caffeoyl hexose |
| 8 | 7.426 | 315.0722 | C13H15O9− | 153 | −4.89 | Protocatechuic acid-O-hexoside |
| 9 | 7.565 | 137.0244 | C7H5O3− | 119 | −2.05 | p-hydroxy benzoic acid |
| 10 | 8.137 | 311.0409 | C13H11O9− | 179, 149 | −0.78 | Caffeoyl tartaric acid |
| 11 | 8.402 | 137.0244 | C7H6O3− | 93 | −0.6 | Salicylic acid |
| 12 | 8.537 | 353.0878 | C16H17O9− | 191 | −1.68 | Chlorogenic acid |
| 13 | 8.610 | 325.0929 | C15H17O8− | 191, 173 | −1.56 | Coumaroyl hexoside |
| 14 | 8.680 | 177.019 | C9H5O4− | 89 | −1.5 | Aesculetin |
| 15 | 8.710 | 339.0722 | C15H15O9− | 177 | −0.72 | Aesculin |
| 16 | 8.854 | 313.0929 | C14H17O8− | 179 | 0.35 | Unknown caffeic acid derivative |
| 17 | 9.353 | 179.035 | C9H7O4− | 135 | −1.76 | Caffeic acid |
| 18 | 9.722 | 515.0831 | C24H19O13− | 353 | −0.36 | Chlorogenic acid hexoside |
| 19 | 9.827 | 611.1607 | C27H31O16+ | 449, 287 | 2.56 | Luteolin- dihexoside |
| 20 | 10.134 | 595.1657 | C27H31O15+ | 449, 287 | 3.44 | Luteolin-O-rutinoside |
| 21 | 10.152 | 461.0725 | C21H17O12− | 285 | 0.11 | Luteolin-O-glucuronic acid |
| 22 | 10.277 | 447.0933 | C21H19O11− | 285 | 1.87 | Luteolin-O-hexoside |
| 23 | 10.291 | 443.1042 | C15H23O15− | 285 | 4.15 | Unknown luteolin derivative |
| 24 | 10.349 | 195.0652 | C10H11O4+ | 179 | 0.95 | Ferulic acid |
| 25 | 10.451 | 515.1195 | C25H23O12− | 353, 191 | 0.97 | Di-caffeoylquinic acid |
| 26 | 10.464 | 197.1172 | C11H16O3+ | 179, 133 | 1.64 | Unknown phenolic acid |
| 27 | 10.745 | 433.1129 | C21H21O10+ | 271 | 2.37 | Apigenin-O-hexoside |
| 28 | 10.670 | 445.0776 | C21H17O11− | 269 | −1.04 | Unknown apigenin derivative |
| 29 | 10.758 | 447.0922 | C21H19O11+ | 271 | 2.44 | Apigenin-O-glucuronic acid |
| 30 | 10.934 | 187.0976 | C9H15O4− | 143 | −0.09 | Nonanedioic acid |
| 31 | 11.004 | 211.0965 | C11H15O4+ | 179 | 8.02 | Unknown caffeic acid derivative |
| 32 | 11.129 | 227.1278 | C12H19O4+ | 209 | 1.26 | Hydroxy jasmonic acid |
| 33 | 11.618 | 461.1078 | C22H21O11+ | 271 | 1.6 | Unknown apigenin derivative |
| 34 | 11.823 | 285.0405 | C15H9O6− | 257, 199 | −2.58 | Luteolin |
| 35 | 11.889 | 571.0882 | C30H19O12− | 285 | −1.57 | Unknown Luteolin derivative |
| 36 | 12.182 | 209.1536 | C13H21O2+ | 173 | 1.47 | Tridecatrienoic acid |
| 37 | 12.515 | 269.0455 | C15H9O5− | 117 | −2.42 | Apigenin |
| 38 | 12.540 | 331.2479 | C18H35O5+ | 313 | 2.42 | Trihydroxy-octadecenoic acid |
| 39 | 12.549 | 337.0354 | C18H9O7− | 269 | 5.85 | Unknown apigenin derivative |
| 40 | 13.087 | 301.202 | C16H29O5− | 283 | 0.49 | Hydroxy hexadecanedioic acid |
| 41 | 13.22 | 287.2228 | C16H31O4− | 269 | −1.79 | Dihydroxy hexadecanoic acid |
| 42 | 13.782 | 941.5162 | C45H83O16P2− | - | 7.3 | Phosphatidylinositol phosphate (18:0/18:2) |
| 43 | 14.648 | 318.3003 | C18H40NO3+ | 303 | 1.8 | Amino octadecanetriol |
| 44 | 17.273 | 295.2268 | C18H31O3− | 277 | 1.6 | Hydroxy octadecdienoic acid |
| 45 | 19.08 | 271.2279 | C16H31O3− | 225 | −1.22 | Hydroxy-palmitic acid |