Table 3. RT and Exact Mass for Chemicals Selected for Validation.
| chemical name | chemical class | # of isomers | m/z values | mean RT for serum samples | RT lab standard | validation status |
|---|---|---|---|---|---|---|
| 2,4-bis(1,1-dimethylethyl) phenol | phenol | 4 | 206.1668, 206.1666, 206.1664, 206.1673 | 4.33, 5.25, 5.48, 6.73 | 6.72 | √ |
| 2-hydroxy-4-methoxybenzophenone (BP-3) | phenol | 2 | 228.0786, 228.0787 | 4.33, 5.25 | 5.30 | √ |
| bisphenol F | phenol | 2 | 200.0833 | 3.91 | 4.00 | √ |
| PFOSAA | PFAS | 1 | 528.9747 | 5.93 | 5.95 | √ |
| diphenyl phosphate (DPP) | PFR metabolite | 1 | 250.0396 | 3.86 | 3.90 | √ |
| ethyl-p-hydroxybenzoate (ethyl paraben) | phenol | 2 | 166.0631, 166.0629 | 2.21, 3.80 | 2.30 | √ |
| benzyl p-hydroxybenzoate (PHBB) | phenol | 2 | 228.0786, 228.0787 | 4.33, 5.25 | 4.40 | √ |
| 4-hexyloxyphenol1 | phenol | 1 | 194.1308 | 5.81 | 5.80 | √a |
| 4-butoxyphenol | phenol | 1 | 166.0994 | 4.19 | 5.10 | ×b |
| 2,3,6-trimethylphenol | phenol | 2 | 136.0879 | 3.97 | 4.25 | ×b |
| 4-phenethylphenol | phenol | 1 | 198.1047 | 5.71 | 6.02 | ×b |
| 4-heptyloxyphenol (2 isomers) | phenol | 1 | 208.1465 | 5.09 | 6.22 | ×b |
| 1-allyl-1-nitrosourea | nitro and nitroso compound | 1 | 129.0547 | 0.76 | 1.20 | ×b |
a
Validated but with high LOD.
b
Not validated because of RT mismatch.