Table 1.
Mass spectrometry (MS) data of (+/–) LC-ESI-QTOF-MS spectra and the identification of the coffee pulp aqueous extract method 1 (CPE1)
| Peak | tR (min) |
Ion mode | Measured mass | MS/MS | Molecular formula | Error (ppm) |
Compound identified |
|---|---|---|---|---|---|---|---|
| 1 | 1.87 | + | 125.9682 [M+H]+ | — | Unidentified | ||
| 2 | 1.94 | – | 174.9623 [M–H]– | — | Unidentified | ||
| 3 | 2.13 | – | 128.8650 [M–H]– | 84.9606 | Unidentified | ||
| 4 | 2.19 | + | 104.1069 [M+H]+ | 58.6055 | C5H13NO | 0.88 | 2-amino-3-methyl-1-butanol |
| 5 | 2.91 | + | 138.0555 [M+H]+ | 92.0496 | C7H7NO2 | –3.95 | Trigonelline |
| 6 | 3.01 | – | 181.0506 [M–H]– | 89.0209, 59.0160 | C6H14O6 | 23.40 | D-manitol |
| 7 | 3.06 | – | 179,0518 [M–H]– | 89.0209, 59.0109 | C6H12O6 | 24.08 | Hexose |
| 8 | 3.23 | – | 195.0577 [M–H]– | 129.0513, 75.0088 | C6H12O7 | –34.4 | Gluconic acid |
| + | 219.0470 [M+Na]+ | 132.9535, 84.9534 | 2.39 | ||||
| 9 | 3.36 | – | 191.0517 [M–H]– | 127.0351, 85.0261 | C7H12O6 | 22.97 | Quinic acid* |
| + | 215.0527 [M+Na]+ | 136.0241, 100.8086 | –0.42 | ||||
| 10 | 3.64 | + | 407.1159 [M+H]+ | 215.0506, 110.9952 | Unidentified | ||
| 11 | 3.66 | + | 167.0786 [M+H]+ | 119.0835 | Unidentified | ||
| 12 | 3.98 | – | 133.0102 [M–H]– | 114.9995, 71.0105 | C4H6O5 | 30.43 | Malic acid* |
| 13 | 4.12 | – | 193.0420 [M–H]– | 103.0038, 59.1040 | C10H10O4 | 44.72 | Ferulic acid |
| 14 | 4.67 | – | 191.0153 [M–H]– | 111.0045, 87.0053 | C6H8O7 | 23.17 | Citric acid* |
| 15 | 4.75 | + | 275.1096 [M+H]+ | — | Unidentified | ||
| 16 | 5.11 | – | 147.0356 [M–H]– | 115.0035, 71.0139 | C5H8O5 | –38.53 | Citramalic acid |
| 17 | 5.50 | + | 171.0261 [M+Na]+ | 111.0412 | Unidentified | ||
| 18 | 8.63 | – | 353.0966 [M–H]– | 191.0563, 179.0347, 135.0453 |
C16H18O9 | –24.91 | 3-Caffeoyl quinic acid |
| 19 | 8.87 | – | 153.0250 [M–H]– | 109.0298 | C7H6O4 | –37.04 | Protocatechuic acid |
| 20 | 9.25 | – | 415.2655 [M+HCOO]– | — | C24H34O3 | –39.74 | 3-Oxo-5β- chola-7,9(11)- |
| + | 393.2461 [M+Na]+ | 179.0814 | –15.47 | dien-24-oic Acid | |||
| 21 | 9.94 | – | 353.0826 [M–H]– | 191.0509, 85.0262 | C16H18O9 | 14.74 | Chlorogenic acid* |
| + | 355.1011 [M+H]+ | - | 3.54 | ||||
| 22 | 10.15 | + | 195.0873 [M+H]+ | 138.0663, 110.0711, 83.0607 |
C8H10N4O2 | 1.80 | Caffeine |
| 23 | 10.26 | – | 353.0962 [M–H]– | 191.0566, 173.0453, 135.0452 |
C16H18O9 | –23.77 | 4- Caffeoyl quinic acid |
| 24 | 10.82 | + | 518.8894 [M+H]+ | — | Unidentified | ||
| 25 | 12.26 | – | 497.3455 [M+HCOO]– | — | C27H48O5 | –5.75 | Cholestane-3α,7α,12α,24R, |
| + | 453.3444 [M+H]+ | 100.112, 55.0543 | 28.79 | 25-pentol | |||
| 26 | 13.51 | + | 340.2611 [M+Na]+ | 100.1120, 55.0544 | C21H35NO | –0.04 | N-methyl arachidonoyl amine |
| 27 | 14.17 | + | 453.3447 [M+Na]+ | 387.7959, 228.1591, 114.0911, 69.0702 |
C28H46O3 | 16.89 | 3β-Hydroxy-5α -cholest-7-ene-4 α -carboxylate |
| 28 | 15.32 | + | 463.3241 [M+Na]+ | — | C29H44O3 | –37.4 | 5α,8α-epidioxy-stigmasta- |
| 15.36 | – | 485.3437 [M+HCOO]– | — | –33.9 | 6,9(11),22E-trien-3β-ol | ||
| 29 | 25.00 | – | 293.1845 [M–H]– | 236.1047, 221.1549 | Unidentified |
*
Compared with standard compound.
LC-ESI-Q-TOF-MS, liquid chromatography-electrospray ionization-quadrupole-time-of-flight mass spectrometry.