Table 3.
Putative Annotation of EPA-Matched Features Shared in Plasma, EBC, and Saliva
| Plasma | EBC | Saliva | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|
|
| ||||||||||
| # | m/z | RT | m/z | RT | m/z | RT | #HMDB/#EPA | Overlap | Putative EPA Compound Name/Formula [CAS RN] | Poss. TRP? |
| 1 | 101.0714 | 63.7508 | 101.0715 | 63.6356 | 101.0715 | 55.4801 | 2/1 | 100% | n-nitrosopyrrolidine [930-55-2] | N |
| 2 | 103.0871 | 40.9973 | 103.0871 | 65.5280 | 103.0871 | 41.0064 | 0/1 | 0% | n-nitrosodiethylamine [55-18-5] | Y |
| 3 | 111.1174 | 566.4460 | 111.1174 | 567.9528 | 111.1174 | 551.2129 | 5/4 | 0% | C8H14/C9H20 (i.e., octyne) | N |
| 4 | 115.0870 | 64.3534 | 115.0870 | 85.3724 | 115.0870 | 84.4289 | 2/1 | 0% | n-nitrosopiperidine [100-75-4] | N |
| 5 | 117.0663 | 50.9270 | 117.0662 | 58.1568 | 117.0662 | 59.8724 | 2/1 | 0% | n-nitrosomorpholine [59-89-2] | Y |
| 6 | 119.0495 | 92.0831 | 119.0495 | 74.8689 | 119.0495 | 92.1704 | 4/1 | 100% | 2,3-benzofuran [271-89-6] | N |
| 7 | 121.0640 | 44.0034 | 121.0643 | 63.3738 | 121.0644 | 69.9346 | 8/7 | 100% | C8H8O (i.e., methylbenzaldehyde) | N |
| 8 | 122.9249 | 80.5810 | 122.9248 | 73.0977 | 122.9248 | 69.6379 | 0/1 | 0% | Tin [7440-31-5] | Y |
| 9 | 123.0795 | 75.2479 | 123.0794 | 70.5669 | 123.0794 | 70.3230 | 11/3 | 66% | C8H10O (i.e., 2,3-dimethylphenol) | N |
| 10 | 129.1277 | 490.6521 | 129.1277 | 462.2666 | 129.1277 | 489.3781 | 19/1 | 100% | octanal [124-13-0] | N |
| 11 | 149.1328 | 32.9848 | 149.1329 | 26.4474 | 149.1331 | 16.8234 | 3/12 | 17% | C11H16 (i.e., pentylbenzene) | N |
| 12 | 151.1118 | 525.9616 | 151.1119 | 534.2908 | 151.1119 | 516.0162 | 28/1 | 0% | 2,3,5,6-tetramethylphenol [527-35-5] | N |
| 13 | 154.8806 | 83.0172 | 154.8806 | 69.3365 | 154.8806 | 66.7111 | 0/1 | 0% | carbon tetrachloride [56-23-5] | N |
| 14 | 185.0414 | 111.3406 | 185.0411 | 113.1992 | 185.0410 | 111.7597 | 0/1 | 0% | dibenzothiophene [132-65-0] | Y |
| 15 | 201.1855 | 550.7727 | 201.1856 | 543.2826 | 201.1854 | 544.6137 | 13/1 | 100% | lauric acid [143-07-7] | N |
| 16 | 223.0639 | 531.9464 | 223.0640 | 514.3256 | 223.0640 | 526.9002 | 4/1 | 0% | hexamethylcyclotrisiloxane [541-05-9] | N |
| 17 | 235.0572 | 116.1874 | 235.0585 | 101.9014 | 235.0571 | 111.0235 | 0/1 | 0% | benzonaphthothiophene [195-52-8] | Y |
| 18 | 266.8493 | 66.2241 | 266.8495 | 79.2979 | 266.8493 | 69.4841 | 0/1 | 0% | pentachlorophenol [87-86-5] | N |
| 19 | 297.0828 | 561.6014 | 297.0832 | 560.7830 | 297.0827 | 560.1216 | 0/1 | 0% | octamethylcyclotetrasiloxane [556-67-2] | N |
| 20 | 399.3951 | 33.7569 | 399.3953 | 37.7646 | 399.3954 | 35.3767 | 0/3 | 0% | C29H50 (i.e., 30-normoretane) | Y |