Table 1.
Table listing annotated metabolites extracted from Vernonia fastigiata by pressurized hot water extraction (PHWE).
| Molecule Number | Rt (min) | Compound Name | Negative Ionization (m/z) | Negative Ionization MS/MS | Reference |
|---|---|---|---|---|---|
| 1 | 2.87 | 3-O-caffeoylquinic acid * | 353.0860 | 353→191 #, 179,135 | [20] |
| 2 | 5.56 | 5-O-caffeoylquinic acid * | 353.0887 | 353→191 # | [20,21] |
| 3 | 6.00 | 4-O-caffeoylquinic acid * | 353.0825 | 353→191, 179, 173 # | [20,22] |
| 4 | 7.99 | cis-5-O-caffeoylquinic acid | 353.0806 | 353→191 # | [20,23] |
| 5 | 8.14 | cis-N-caffeoyl-l-DOPA (cis-clovamide) | 358.0879 | 358→222, 178 #, 161 | [24,25] |
| 6 | 8.64 | 3-O-p-coumaroylquinic acid | 337.0873 | 337→191 #, 163 | [20,22] |
| 7 | 10.13 | 3-O-feruloylquinic acid | 367.1044 | 367→191 #, 193 | [20] |
| 8 | 10.74 | trans-N-caffeoyl-l-DOPA (clovamide) | 358.0871 | 358→222, 178 #, 161 | [24,25] |
| 9 | 10.82 | 5-O-p-coumaroylquinic acid | 337.0901 | 337→191 # | [20,22] |
| 10 | 12.23 | quercetin-3-O-hexoside-O-pentoside | 595.1245 | 595→301, 300 #, 271, 255, 243 | [26] |
| 11 | 12.41 | quercetin-3-O-pentoside-O-hexoside | 595.1288 | 595→301, 300 #, 271, 255 | [27] |
| 12 | 12.64 | quercetin-3-O-hexoside-O-pentoside-O-malonyl | 681.1300 | 681→637, 595, 301, 300 #, 271, 255 | MS/MS spectra |
| 13 | 12.81 | N-caffeoyl-l-tyrosine (deoxyclovamide) | 342.0944 | 342→342 #, 206 | MS/MS spectra |
| 14 | 13.24 | quercetin-3-O-hexoside-O-pentoside-O-acetyl | 637.1335 | 637→595, 301, 300 #, 271, 255, 243 | MS/MS spectra |
| 15 | 13.42 | quercetin-3-O-galactoside | 463.0857 # | 463→301, 300, 271, 255, 243 | [26,28,29] |
| 16 | 13.60 | 5-O-feruloylquinic acid | 367.1008 # | 367→191 | [20] |
| 17 | 13.71 | quercetin-3-O-glucoside (isoquercetin) * | 463.0835 | 463→301, 300 #, 271, 255, 243 | [26,28,29] |
| 18 | 14.04 | quercetin-3-O-galactoside-O-acetyl | 505.0955 | 505→463, 301, 300 #, 271, 255, 243 | MS/MS spectra |
| 19 | 14.13 | 3,4-di-O-caffeoylquinic acid isomer | 515.1113 | 515→353, 335, 191, 179, 173 # | [20,22] |
| 20 | 14.28 | quercetin-3-O-glucoside-O-acetyl | 505.0970 # | 505→463, 301, 300, 271, 255 | MS/MS spectra |
| 21 | 14.42 | 3,5-di-O-caffeoylquinic acid isomer * | 515.1123 | 515→353, 191 #, 179 | [20,22] |
| 22 | 14.58 | 3,5-di-O-caffeoylquinic acid isomer | 515.1082 | 515→353, 191 #, 179 | [20,22] |
| 23 | 15.00 | quercetin-3-O-rhamnoside (quercetrin) | 447.0850 | 447→301, 300 #, 271, 255, 243 | [28,29] |
| 24 | 15.24 | 4,5-di-O-caffeoylquinic acid * | 515.1099 | 515→353, 191, 179, 173 # | [20,22] |
| 25 | 16.49 | 3,4-di-O-caffeoylquinic acid isomer * | 515.1128 | 515→353, 335, 191, 179, 173 # | [20,22] |
# base peak; * Metabolites with identical Rt and MS/MS spectra to available standards.