Table 2. Twenty-six Compounds, from Different GC-MS Data Files (Obtained with Cold-EI, and All with Centroid Data without Mass Calibration), Analyzed by Isotope Abundance Analysis (IAA), IAA, and Mass Accuracy Analysis (MAA) with a ±0.14 Da Window (Possible Even without Mass Calibration), and an Estimation for the Results of IAA and MAA with a ±100 ppm Windowa.
| cmpd name, formula, and mass | No. of candidates | IAA result hit #, EFP, and EMA | IAA ± 0.14 Da hit #, EFP, and EMA | estimation for IAA ± 100 ppm, EFP, and EMA |
|---|---|---|---|---|
| dimethoate, C5H12NO3S2P, 228.9991 Da | 787 | #1, EFP > 787, EMA < 1 ppm | #1, EFP > 1215, EMA < 0.6 ppm | EFP > 7426, EMA < 0.11 ppm |
| Quinol ED, C14H19NO, 217.1461 Da | 693 | #2, EFP = 347, EMA = 5.1 ppm | #2, EFP = 504, EMA = 3.5 ppm | EFP = 3252, EMA = 0.54 ppm |
| diazinone, C12H21N2O3SP, 304.1005 Da | 2413 | #4, EFP = 603, EMA = 4.8 ppm | #3, EFP = 1281, EMA = 2.3 ppm | EFP = 5896, EMA = 0.49 ppm |
| chlorpyrifos, C9H11NO3Cl3SP, 348.9257 Da | 4266 | #87, EFP = 49, EMA = 9.4 ppm | #84, EFP = 174, EMA = 2.6 ppm | EFP = 699, EMA = 0.66 ppm |
| methidathion, C6H11N2O4PS3, 301.9613 Da | 2456 | #4, EFP = 614, EMA = 1.3 ppm | #4, EFP = 1282, EMA = 0.6 ppm | EFP = 5944, EMA = 0.13 ppm |
| tebuconazole, C16H22ClN3O, 307.1446 Da | 2247 | #8, EFP = 281, EMA = 5.4 ppm | #6, EFP = 584, EMA = 2.6 ppm | EFP = 2660, EMA = 0.57 ppm |
| iprodione, C13H13Cl2N3O3, 329.0328 Da | 2984 | #30, EFP = 99, EMA = 9.5 ppm | #28, EFP = 348, EMA = 2.7 ppm | EFP = 1479, EMA = 0.64 ppm |
| bifenthrin, C23H22ClF3O2, 422.1255 Da | 20440 | #27, EFP = 757, EMA = 1.8 ppm | #19, EFP = 2703, EMA = 0.5 ppm | EFP = 8964, EMA = 0.15 ppm |
| bifenazate, C17H20N2O3, 300.1468 Da | 2385 | #1, EFP > 2385, EMA < 0.7 ppm | #1, EFP > 5128, EMA < 0.3 ppm | EFP > 23920, EMA < 0.07 ppm |
| pyriproxyfen, C20H19NO3, 321.1359 Da | 2645 | #2, EFP = 1323, EMA = 1.8 ppm | #1, EFP > 4611, EMA < 0.5 ppm | EFP > 20100, EMA < 0.12 ppm |
| prochloraz, C15H16Cl3N3O2, 375.0303 Da | 5447 | #42, EFP = 130, EMA = 5.2 ppm | #36, EFP = 463, EMA = 1.5 ppm | EFP = 1728, EMA = 0.39 ppm |
| tridecane, C13H28, 184.2186 Da | 421 | #1, EFP > 421, EMA < 36 ppm | #1, EFP > 551, EMA < 27.5 ppm | EFP > 4191, EMA < 3.62 ppm |
| eicosane, C20H42, 282.3281 Da | 2001 | #2, EFP = 1001, EMA = 29 ppm | #1, EFP > 2077, EMA < 14 ppm | EFP > 10297, EMA < 2.82 ppm |
| triacontane, C30H62, 422.4846 Da | 6575 | #13, EFP = 506, EMA = 123 ppm | #3, EFP = 1804, EMA = 34.5 ppm | EFP = 5976, EMA = 10.41 ppm |
| HMTD, C6H12N2O6, 208.069 Da | 648 | #1, EFP > 648, EMA < 0.6 ppm | #1, EFP > 954, EMA < 0.4 ppm | EFP > 6421, EMA < 0.06 ppm |
| xylazine, C12H16N2S, 220.1029 Da | 841 | #2, EFP = 421, EMA = 2.3 ppm | #1, EFP > 654, EMA < 1.5 ppm | EFP > 4159, EMA < 0.23 ppm |
| phenothiazine, C12H9NS, 199.045 Da | 444 | #1, EFP > 444, EMA < 0.5 ppm | #1, EFP > 617, EMA < 0.4 ppm | EFP > 4339, EMA < 0.05 ppm |
| propranolol, C16H21NO2, 259.1567 Da | 1183 | #1, EFP > 1183, EMA < 1.1 ppm | #1, EFP > 2105, EMA < 0.6 ppm | EFP > 11372, EMA < 0.11 ppm |
| triflupromazine, C18H19F3N2S, 352.1216 Da | 11410 | #1, EFP > 11410, EMA < 0.01 ppm | #1, EFP > 40619, EMA < 0.01 ppm | EFP > 161497, EMA < 0.01 ppm |
| promethazine, C17H20N2S, 284.1342 Da | 1992 | #4, EFP = 498, EMA = 4.1 ppm | #4, EFP = 1051, EMA = 1.9 ppm | EFP = 5178, EMA = 0.39 ppm |
| promazine, C17H20N2S, 284.1342 Da | 1992 | #2, EFP = 996, EMA = 1.4 ppm | #2, EFP = 2102, EMA = 0.7 ppm | EFP = 10355, EMA = 0.13 ppm |
| chlorpromazine, C17H19ClN2S, 318.0952 Da | 2896 | #1, EFP > 2896, EMA < 0.3 ppm | #1, EFP > 6349, EMA < 0.1 ppm | EFP > 27944, EMA < 0.03 ppm |
| haloperidol, C21H23ClFNO2, 375.1396 Da | 10955 | #38, EFP = 288, EMA = 3.6 ppm | #30, EFP = 1028, EMA = 1 ppm | EFP = 3835, EMA = 0.27 ppm |
| benzene, propyl-, C9H12, 120.0934 Da | 90 | #1, EFP > 90, EMA < 2.9 ppm | #1, EFP > 59, EMA < 4.4 ppm | EFP > 693, EMA < 0.38 ppm |
| propane, 1,3-dibromo-, C3H6Br2, 199.8831 Da | 574 | #1, EFP > 574, EMA < 7.8 ppm | #1, EFP > 801, EMA < 5.6 ppm | EFP > 5607, EMA < 0.8 ppm |
| finasteride, C23H36N2O2, 372.2771 Da | 4553 | #1, EFP > 4553, EMA < 3.4 ppm | #1, EFP > 16183, EMA < 1 ppm | EFP > 60860, EMA < 0.25 ppm |
| descriptive statistics for EMA | avg = 10.1 ppm | avg = 4.3 ppm | avg = 0.9 ppm | |
| SD = 24.5 ppm | SD = 8.4 ppm | SD = 2.1 ppm | ||
| median = 3.2 ppm | median = 1.3 ppm | median = 0.3 ppm |
a
The results for #1 hits in IAA and MAA columns are calculated using the estimated filtration power of the mass window (the ratio of the full mass defect range divided by 100 ppm). The number of candidates are all possible elemental formulae with the same nominal mass and within the following elemental range: O 0-8, N 0-5, S 0-4, P 0-2, Cl 0-2, Br 0-2 (Carbon and Hydrogen are not restricted), except for the following changes: for Chlorpyrifos Cl 0-4, for Bifenthrin F 0-3, for Prochloraz Cl 0-4, for Triflupromazin F 0-3, and for Haloperidol F 0-2. The number of isotopologue peaks used was usually 4, and it was raised when the measured pattern exhibited information in higher masses (multiple chlorine/bromine for example).