Table 2.
Biologically relevant Δ[m/z ] spikes estimated by inspection of MS/MS spectra, putative structures and database hits
| MS/MS inspection results | Elemental composition differencec | Putative chemical building blocks | |||
|---|---|---|---|---|---|
| Δ[m/z ] value | Relevant (%) | Not relevant (%) | No MS/MS (%) | Description | Description |
| 121.020 | 97.3 | 0.0 | 2.7 | C3H7NO2S | Addition of C3H7NO2S |
| 456.149a | 93.8 | 0.0 | 6.2 | C17H28O14 | NSd |
| 162.032 | 63.9 | 0.0 | 36.1 | C9H6O3 | Addition of caffeic acid Hydroxylation and addition of coumaric acid |
| 104.048 | 26.7 | 0.0 | 73.3 | C4H8O3 | NSd |
| 143.277 | 76.5 | 2.9 | 20.6 | Addition of C12H33N, and deletion of O3 | NSd |
| 162.053b | 57.9 | 5.8 | 36.3 | C6H10O5 | Addition of hexose Hydroxylation and addition of deoxyhexose |
| 86.001 | 67.9 | 10.3 | 21.8 | C3H2O3 | Addition of malonic acid |
| 162.054b | 60.0 | 9.1 | 30.9 | C6H10O5 | Addition of hexose Hydroxylation and addition of deoxyhexose |
| 456.148a | 50.0 | 9.1 | 40.9 | C17H28O14 | NSd |
| 440.153 | 47.1 | 11.8 | 41.2 | C17H28O13 | NSd |
| 17.027 | 45.2 | 14.3 | 40.5 | H3N | Addition of an amino group |
| 42.011 | 33.3 | 14.8 | 51.9 | C2H2O | NSd |
a
Assigned to the same elemental composition, respectively.
b
Assigned to the same elemental composition, respectively.
c
Elemental composition difference with the highest percentage in all molecular formula combinations.
d
Not suggested. Known chemical blocks were not suggested by putative structures or database hits.