TABLE 1.
Peak | tR (min) | Adduct | Calculated m/z | Experimental m/z | Mass accuracy ∆m (mDa) | Experimental MS2 m/z | Identification | Fragment identification | Fragment structure |
---|---|---|---|---|---|---|---|---|---|
1 | 1.3 | [M−H]− | 315.0711 | 315.0718 | 0.7 | 153.0185 | Protocatechuic acid-O-hexoside | Protocatechuic acid | |
2 | 4.0 | [M−H]− | 153.0182 | 153.0192 | 1.0 | 109.0294 | Protocatechuic acid | 1,2-benzendiol | |
3 | 6.7 | [M+H]+ | 243.1492 | 243.1487 | 0.5 | 226.1233 | Hup A | Desamino-huperzine A | |
4 | 9.7 | [M−H]− | 179.0339 | 179.0347 | 0.8 | 135.0449 | Caffeic acid | 3–4,dihydroxystyrene | |
5 | 10.3 | [M−H]− | - | 395.0964 | NA | 193.0498 | Unknown glucuronide | Unknown | Unknown |
175.0395 | Unknown | Unknown | |||||||
201.0397 | Unknown | Unknown | |||||||
219.0501 | Unknown | Unknown | |||||||
6 | 12.0 | [M−H]− | 353.0867 | 353.0875 | 0.8 | 191.0557 | Chlorogenic acida | 1,3,4,5-tetrahydroxycyclohexanecarboxylic acid | |
161.0249 | unamed | ||||||||
179.0357 | Caffeic acid | ||||||||
7 | 12.6 | [M−H]− | - | 308.0769 | NA | 149.0603 | Unknown | Unknown | Unknown |
192.0657 | Unknown | Unknown | |||||||
134.0368 | Unknown | Unknown | |||||||
8 | 12.8 | [M−H]− | - | 473.1286 | NA | 329.0866 | Unknown | Unknown | Unknown |
167.0341 | Unknown | Unknown | |||||||
9 | 14.7 | [M−H]− | 193.0495 | 193.0502 | 0.7 | 134.0367 | Ferulic acid | 3–4,dihydroxystyrene (radical) | |
178.0264 | Caffeic acid (radical) | ||||||||
10 | 15.0 | [M−H]− | - | 399.0932 | NA | 193.0497 | Unknown phenolic acid | Unknown | Unknown |
167.0341 | Unknown | Unknown | |||||||
237.0394 | Unknown | Unknown | |||||||
11 | 15.7 | [M−H]− | - | 395.0971 | NA | 193.0499 | Unknown glucuronide | Unknown | Unknown |
219.0504 | Unknown | Unknown | |||||||
201.0397 | Unknown | Unknown | |||||||
175.0395 | Unknown | Unknown | |||||||
12 | 15.9 | [M−H]− | - | 501.1606 | NA | 195.0655 | Unknown | Unknown | Unknown |
357.1182 | Unknown | Unknown | |||||||
399.1284 | Unknown | Unknown |
The intensity of compound 6 in both extracts is very low. However, the fragmentation was possible in NSP01-TE and NSP01 extract and the fragment ions of compound 6 are presented from NSP01-TE extract fragmentation.