Table 2.
List of annotated compounds detected by gas chromatography mass spectrometry
| Metabolite ID | RT (min) | RI | Annotation | Formula | MW (g/mol) | Level of annotation |
|---|---|---|---|---|---|---|
| 555 | 6.39 | 1054 | Propanoic acid | C3H6O2 | 74.08 | 1 |
| 3093 | 7.60 | 1200 | Oxalic acid | C2H2O4 | 90.03 | 1 |
| 7990 | 9.06 | 1240 | Urea | CH4N2O | 60.06 | 1 |
| 18919 | 12.72 | 1530 | Aspartic acid | C4H7NO4 | 133.11 | 1 |
| 22292 | 13.92 | 1615 | Glutamic acid | C5H9NO4 | 147.13 | 1 |
| 23346 | 14.34 | 1642 | Xylose | C5H10O5 | 150.13 | 1 |
| 23741 | 14.52 | 1650 | Arabinose | C5H10O5 | 150.13 | 1 |
| 28924 | 16.10 | 1805 | Citric acid | C6H8O7 | 190.12 | 1 |
| 29556 | 16.47 | 1843 | Quinic acid | C7H12O6 | 192.17 | 1 |
| 30066 | 16.60 | 1860 | Sorbose | C6H12O6 | 180.16 | 1 |
| 30435 | 16.70 | 1865 | Fructose | C6H12O6 | 180.16 | 1 |
| 30711 | 16.80 | 1886 | Mannose | C6H12O6 | 180.16 | 1 |
| 30925 | 16.86 | 1890 | Glucose | C6H12O6 | 180.16 | 1 |
| 33700 | 17.52 | 2036 | Benzoic acid | C7H6O2 | 122.12 | 1 |
| 52102 | 23.25 | 2611 | Sucrose | C12H22O11 | 342.29 | 1 |
| 63027 | 26.66 | 3095 | Chlorogenic acid | C16H18O9 | 354.31 | 1 |
RT = retention time; RI = retention index; level of annotation according to Sumner et al. 2007