Table 6.
Features and annotations for feature ID M287R318 with MSI-levels
| Feature | Annotation | MSI-level |
|---|---|---|
| Precursor mass [m/z] | 287.06 | 5 |
| Retention time [s] | 318.26 | 5 |
| Polarity | negative | 5 |
| Molecular formula | C27H30O15 | 4 |
| Chemical class | Flavonoids (CHEMONTID:0,000,334) | 3 |
| Candidate SMILES | c(c5)(O)cc(c(c51)C(C(O[C@H](O3)[C@@H]([C@H]([C@@H]([C@H]3CO[C@@H]([C@@H]4O)O[C@H]([C@@H]([C@H]4O)O)C)O)O)O) = C(c(c2)ccc(O)c2)O1) = O)O | 2 |
| Sources | GNPS, HMDB, MassBank | 2 |
The measured precursor ion for Nicotiflorin has a mass [m/z] of 287.056. The retention time is given in seconds. This precursor ion was measured in negative mode during LC–MS. The molecular formula is extracted from PubChemPy and the class is annotated using ClassyFire. SMILES represent the structure of Nicotiflorin which was the same structure annotated with GNPS, HMDB, and MassBank