Table 1.
MS data of (±) ESI- QTOF-MS/MS and the structure elucidation of dMF aqueous sample.
| Peak | RT (min) | m/z | adduct | Fragmentation (MS/MS) | Tentative Identification | Formula | Error (ppm) |
|---|---|---|---|---|---|---|---|
| 1 | 3.119 | 324.1299 | [M-H]- | 144.0656 | 2-O-alpha-d-Galactopyranosyl-1-deoxynojirimycin | C12H23NO9 | 0.32 |
| 2.613 | 326.1447 | [M+H]+ | 164.092 | 2-O-alpha-d-Galactopyranosyl-1-deoxynojirimycin | C12H23NO9 | −0.44 | |
| 2 | 2.882 | 104.1071 | [M]+ | 60.0814 | Choline | C5H14NO | 4.22 |
| 3 | 2.935 | 266.1243 | [M+H]+ | 248.1138,230.1035,182.0812,98.0600 | D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose | C10H19NO7 | −3.28 |
| 4 | 3.173 | 179.0562 | [M-H]- | 89.0236,59.0137 | Glucose | C6H12O6 | −0.49 |
| 3.118 | 203.0535 | [M+Na]+ | 112.1140,84.0823 | Glucose | C6H12O6 | −4.39 | |
| 5 | 3.306 | 277.0332 | [M-H2O]- | 96.9690,78.9586 | Caffeoylmalic acid | C13H12O8 | 7.86 |
| 6 | 3.405 | 191.0562 | [M-H]- | 85.0288 | Quinic acid | C7H12O6 | −0.46 |
| 7 | 3.993 | 280.1402 | [M+H]+ | 262.1334,244.1219,216.1273,72.0821 | N-(1-Deoxy-1-fructosyl)valine | C11H21NO7 | −4.0 |
| 8 | 3.999 | 133.0139 | [M-H]- | 115.0026,71.0135 | Malic acid | C4H6O5 | 2.61 |
| 9 | 4.896 | 191.0197 | [M-H]- | 111.0085,87.0085,57.0345 | Citric acid | C6H8O7 | 2.75 |
| 4.914 | 215.0173 | M + Na]+ | 193.1245 | Citric acid | C6H8O7 | −5.01 | |
| 10 | 5.771 | 132.102 | [M+H]+ | 86.0962 | Leucine | C6H13NO2 | −0.72 |
| 11 | 7.943 | 166.0868 | [M+H]+ | 120.0803,84.9595 | l-Phenylalanine | C9H11NO2 | −3.28 |
| 12 | 9.18 | 611.1591 | [M + H2O]- | 475.1425,285.0384,241.0488,149.0227,125.0235 | Cyanidin 3-rutinoside | C27H31O15 | 4.35 |
| 9.183 | 593.1487 | [M-H]- | 284.0306,125.0231 | Cyanidin 3-rutinoside | C27H31O15 | 4.2 | |
| 9.191 | 595.1671 | [M]+ | 449.1066,287.0544,213.0523 | Cyanidin 3-rutinoside | C27H31O15 | −1.35 | |
| 13 | 9.366 | 353.0857 | [M-H]- | 191.0548,179.0353,135.0442 | Caffeoylquinic acid | C16H18O9 | 5.96 |
| 14 | 9.441 | 771.1941 | [M-H]- | 609.1396,463.0809,301.0323 | Quercetin 3-O-glucosyl-rutinoside | C33H40O21 | 6.27 |
| 15 | 9.641 | 579.1693 | [M]+ | 433.1119,271.0589 | Pelargonidin 3-rutinoside | C27H31O14 | 3.59 |
| 9.704 | 433.1135 | [M]+ | 271.0592 | Pelargonidin 3-glucoside | C21H21O10 | −0.06 | |
| 16 | 9.718 | 339.0696 | [M-H]- | 177.0175 | p-Coumaric acid glucuronide | C15H16O9 | 7.54 |
| 17 | 9.947 | 611.1588 | [M + H2O]- | 475.1420,285.0386,241.0480,149.0232,125.0234 | Cyanidin 3-O-(6″-O-α-rhamnopyranosyl-β-d-glucopyranoside) | C27H31O15 | 4.84 |
| 9.947 | 635.159 | [M+Na]+ | 489.0969,331.0972,309.0337,287.0475 | −1.17 | |||
| 18 | 10.1008 | 465.1008 | [M + H2O]- | 329.0846,285.0385,241.0479,125.0227 | Cyanidin 3-glucoside | C21H21O11 | 6.56 |
| 19 | 10.363 | 353.0867 | [M-H]- | 191.0542,179.0334,135.0442 | Caffeoylquinic acid | C16H18O9 | 3.13 |
| 20 | 10.625 | 492.3185 | [M+H]+ | 474.3042,330.2628,252.2317,70.0647 | Morusimic acid derivative | C24H45NO9 | −3.64 |
| 21 | 10.654 | 563.2117 | [M+H]+ | 401.1551,365.1188 | 5,7-Dihydroxy-3′,4′-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside | C28H34O12 | 1.07 |
| 22 | 10.96 | 353.0857 | [M-H]- | 191.0545 | Caffeoylquinic acid | C16H18O9 | 5.96 |
| 23 | 11.125 | 492.3181 | [M+H]+ | 330.2626,268.2625,250.2519,85.0278 | Morusimic acid derivative | C24H45NO9 | −2.83 |
| 24 | 11.328 | 492.3177 | [M+H]+ | 330.2622,268.2624,250.2518 | Morusimic acid derivative | C24H45NO9 | −2.01 |
| 25 | 11.635 | 578.316 | [M+H]+ | 534.3233,330.2615,268.2621,250.2517 | Morusimic acid derivative | C27H47NO12 | 1.91 |
| 26 | 11.895 | 534.3266 | [M+H]+ | 474.3032,372.2722,312.2521,250.2516 | Morusimic acid derivative | C26H47NO10 | 1.26 |
| 27 | 11.818 | 609.1421 | [M-H]- | 300.0258 | Rutin | C27H30O16 | 6.58 |
| 28 | 12.019 | 330.2638 | [M+H]+ | 312.2522,250.2517,70.0645 | Morusimic acid derivative | C18H35NO4 | 0.26 |
| 29 | 12.23 | 330.2636 | [M+H]+ | 312.2516,250.2519 | Morusimic acid derivative | C18H35NO4 | 0.86 |
| 30 | 12.359 | 303.0496 | [M-H]- | 167.0337,165.0167,109.0285 | Taxifolin | C15H12O7 | 4.71 |
| 31 | 12.4 | 566.4252 | [M+H]+ | 548.4148,435.3319,322.2468,209.1637,114.0909,96.0798 | Unidentified | ||
| 32 | 12.591 | 581.3327 | [M+H]+ | 114.1270,72.0801 | Unidentified | ||
| 33 | 12.797 | 723.4976 | [M + HCOO]- | 677.4926 | Contaminate from Nylon membrance | ||
| 12.804 | 701.493 | M + Na]+ | |||||
| 34 | 13.092 | 826.5528 | [M+Cl]- | 790.5746 | Contaminate from Nylon membrance | ||
| 814.506 | [M+Na]+ | ||||||
| 35 | 13.72 | 303.0496 | [M-H]- | 285.0383,177.0183,125.0232,57.0344 | (2e)-1-(2,4,6-trihydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)prop-2-en-1-one | C15H12O7 | 4.71 |
| 36 | 16.73 | 274.2752 | [M+H]+ | 256.2637,106.086088.0753,70.0651,57.0697 | Hexadecasphinganine | C16H35NO2 | −4.17 |
| 37 | 16.841 | 318.3015 | [M+H]+ | 256.2646,88.0760,70.0653,57.0701 | Phytosphingosine | C18H39NO3 | −3.86 |