Table 2.
Differential metabolites for discriminating A. sinensis samples between M and G.
| Identification | tR(min) | Theoretical accurate mass (m/z) | Q-TOF-MS (m/z)(ESI+/ESI-) | Mass accuracy (ppm) | MS/MS fragment ion (m/z) |
|---|---|---|---|---|---|
| Glucose-1,3-mannose oligosaccharide | 1.05 | 341.1089[M-H]- | 341.1072[M-H]- | -4.98 | |
| Phenylethanolaminium | 1.53 | 120.0814[M+H-H2O]+ | 120.0811[M+H-H2O]+ | -2.50 | |
| Pantothenic acid | 1.72 | 218.1034[M-H]- | 218.1016[M-H]- | -8.25 | |
| Vanillic acid | 3.66 | 167.0344[M-H]- | 167.0334[M-H]- | -5.99 | 123.0447[M-H]- |
| Mulberroside F | 3.85 | 401.1453[M-H]- | 401.1439[M-H]- | -3.49 | 565.1557[M-H]-、387.1641[M-H]- |
| Chamaechromone | 3.99 | 541.1140[M-H]- | 541.1182[M-H]- | 7.76 | |
| Phenylethyl primeveroside | 4.79 | 415.1610[M-H]- | 415.1592[M-H]- | -4.34 | |
| cis-Ferulic acid | 5.19 | 177.0552[M+H-H2O]+ | 177.0553[M+H-H2O]+ | 0.56 | |
| Chlorogenic acid | 5.99 | 353.0873[M-H]- | 353.0863[M-H]- | -2.83 | |
| Dicaffeoylquinic acid | 6.32 | 515.119[M-H]- | 515.1181[M-H]- | -1.75 | |
| QUIZALOFOP-ETHYL | 6.4 | 353.0693[M-H20-H]- | 353.0701[M-H20-H]- | 2.27 | |
| (Z)-Resveratrol 4’-glucoside | 6.7 | 389.1242[M-H]- | 389.1223[M-H]- | -4.88 | 373.1855[M-H]- |
| Tangeritin | 8.22 | 371.1136[M-H]- | 371.1119[M-H]- | -4.58 | |
| Loliolide | 8.7 | 177.0916[M-H2O-H]- | 177.0903[M-H2O-H]- | -7.34 | |
| 4-Tert-Amylphenol | 10.15 | 163.1128[M-H]- | 163.1113[M-H]- | -9.20 | |
| 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione | 10.48 | 219.0657[M-H20-H]- | 219.0645[M-H20-H]- | -5.48 | |
| p-Hydroxyphenethyl trans-ferulate | 10.64 | 313.1076[M-H]- | 313.1064[M-H]- | -3.83 | 134.0361[M-H]-、193.0495[M-H]- |
| 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione | 11.34 | 353.1031[M-H]- | 353.1016[M-H]- | -4.25 | 203.0697[M-H]- |
| Coniferyl ferulate | 11.34 | 353.1031[M-H]- | 353.1016[M-H]- | -4.25 | 193.0488[M-H]-、134.0362[M-H]- |
| E-Ligustilide | 14.55 | 191.1072[M+H]+ | 191.1069[M+H]+ | -1.57 | |
| Comuside | 15.46 | 313.1156[M+2ACN+2H]+ | 313.1154[M+2ACN+2H]+ | -0.64 | |
| Senkyunolide D | 15.48 | 221.0814[M-H]- | 221.0804[M-H]- | -4.52 | |
| Dehydrophytosphingosine | 15.87 | 316.2846[M+H]+ | 316.2853[M+H]+ | 2.21 | |
| (10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acid | 15.88 | 311.2228[M-H]- | 311.221[M-H]- | -5.78 | |
| 9(S)-HPODE | 20 | 293.2117[M-H20-H]- | 293.2104[M-H20-H]- | -4.43 | |
| Genipic acid | 20.42 | 185.0808[M+H]+ | 185.0816[M+H]+ | 4.32 | |
| 2-Dicyclohexylphosphino-2’,6’-dimethoxybiphenyl | 22 | 409.2302[M-H]- | 409.2344[M-H]- | 10.26 | |
| 1-Hydroxy-3,6,7-trimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone | 23.15 | 453.1919[M-H]- | 453.1938[M-H]- | 4.19 | |
| [12]-Gingerdione | 23.5 | 377.2686[M+H]+ | 377.2673[M+H]+ | -3.45 |