Table 4.
Top candidate matches for the incineration extracts to NIST20 and Wiley 11 databases.
| Compound # | Compound | Molecular Ion Detected | Calculated RI from Incineration Sample | Predicted RI, Estimated RI, NIST20 RI, or RI from In-House Commercial Std | SI score | Reverse SI Score | RHRF Score | Confidence Score |
|---|---|---|---|---|---|---|---|---|
| 1 | 2-fluoro-1,1’-biphenyl* | EI, PCI | 1368 | 1361 | 857 | 924 | 98.4 | Level 1 |
| 2 | 2-fluorophenol* | EI, PCI, NCI | 859 | 865 | 705 | 707 | 100 | Level 1 |
| 3 | 5-Isopropyl-1-ϐ,D-ribofuranosyl)-4-(trifluoromethyl)-1H-pyrimidin-2-one | No | 2121 | 2300 | 601 | 855 | 100 | Level 3 |
| 4 | (1,1-Difluoro-2-phenyl-1-(phenylsulfanyl)propan-2-yloxy)trimethylsilane | No | 2241 | 1977 | 492 | 813 | 100 | Level 4C |
| 5 | 1-ethoxy-2-fluoro-benzene | PCI, NCI | 826 | 944 | 739 | 772 | 100 | Level 3 |
| 6 | 4-Butylbenzoic acid, pentafluorophenyl ester | PCI | 2052 | 1944 | 556 | 892 | 90.7 | Level 3 |
| 7 | 2,5-Di(trifluoromethyl)benzoic acid, 5-tridecyl ester | No | 2323 | 2084 | 410 | 672 | 88.6 | Level 4C |
| 8 | Acetamide, N-(1,5-dimethyl-6-oxo-4-hexenyl)-2,2,2-trifluoro-N-methyl-,(E)-(.+−.) | No | 1368 | 1259 | 477 | 804 | 76 | Level 4C |
*
Internal Standards
EI- Electron Ionization
PCI- Positive Chemical Ionization
NCI- Negative Chemical Ionization