Table 1.
Compound information, acronym, polarity, multiple reactions monitoring (MRM) transitions, MS scan parameters and method detection limit (MDL) for BPA and fifteen bisphenol analogues.
| Compounds | CAS # | Acronym | aLogP | bpKa | Scan Group | CV(V) | Quantifier, CE (eV) | Qualifier, CE (eV) | MDL (ng/L) |
|---|---|---|---|---|---|---|---|---|---|
| Bisphenol S (13C12) | NA | 13C-BPS | NA | NA | I | 42 | 260.5 > 113.7, 26 | NA | – |
| Bisphenol S | 80-09-1 | BPS | 1.65 | 7.42-8.03 | I | 42 | 248.5 > 107.6, 26 | 248.5 > 91.7, 36 | 0.10 |
| Bisphenol F (13C12) | NA | 13C-BPF | NA | NA | I | 36 | 210.9 > 98.7, 22 | NA, | – |
| Bisphenol F | 620-92-8 | BPF | 2.91 | 9.84-10.45 | I | 36 | 199.0 > 92.7, 20 | 199.0 > 104.7, 22 | 0.27 |
| Bisphenol E | 2081-08-5 | BPE | *3.90 | 9.81-10.42 | I | 38 | 213.0 > 197.6, 18 | 213.0 > 118.8, 22 | 0.20 |
| Bisphenol A (13C12) | NA | 13C-BPA | NA | NA | I | 42 | 238.7 > 223.7, 20 | NA, | – |
| Bisphenol A | 80-05-7 | BPA | 3.32 | 9.78-10.39 | I | 38 | 226.8 > 211.7, 18 | 226.8 > 132.8, 20 | 0.31 |
| Bisphenol B (13C12) | NA | 13C-BPB | NA | NA | II | 40 | 252.5 > 223.5, 20 | NA, | – |
| Bisphenol B | 77-40-7 | BPB | 4.13 | 9.77-10.38 | II | 40 | 241.2 > 211.7, 20 | 241.2 > 146.9, 27 | 0.23 |
| Bisphenol AF (13C12) | NA | 13C-BPAF | NA | NA | II | 34 | 346.5 > 276.8, 22 | NA | – |
| Bisphenol AF | 1478-61-1 | BPAF | 4.50 | 9.13-9.74 | II | 30 | 334.9 > 264.7, 20 | 334.9 > 196.8, 36 | 0.12 |
| Bisphenol AP | 1571-75-1 | BPAP | *4.40 | 9.66-10.27 | II | 50 | 288.8 > 273.7, 20 | 288.8 > 210.7, 28 | 0.15 |
| Bisphenol C | 79-97-0 | BPC | *4.70 | NA | II | 32 | 255.2 > 239.8, 18 | 255.2 > 146.9, 28 | 0.60 |
| Bisphenol Z | 843-55-0 | BPZ | *5.40 | 9.76-10.37 | II | 36 | 267.1 > 172.9, 30 | 267.1 > 222.9, 32 | 0.33 |
| Bisphenol BP | 1844-01-5 | BPBP | *5.60 | NA | III | 58 | 345.1 > 273.4, 22 | 345.1 > 257.8, 24 | 0.18 |
| Bisphenol M | 13595-25-0 | BPM | *6.10 | NA | III | 54 | 345.1 > 251.3, 28 | 345.1 > 132.8, 40 | 0.23 |
| Bisphenol G | 127-54-8 | BPG | *6.30 | NA | III | 55 | 311.2 > 295.0, 30 | 311.2 > 174.8, 30 | 0.16 |
| Bisphenol P | 2167-51-3 | BPP | *6.10 | 9.78-10.38 | III | 54 | 345.1 > 314.8, 38 | 345.1 > 329.7, 28 | 0.22 |
| Bisphenol TMC | 129188-99-4 | BPTMC | *6.30 | NA | III | 56 | 309.0 > 214.8, 28 | 309.0 > 199.7, 36 | 0.16 |
| Bisphenol PH | 24038-68-4 | BPPH | *7.30 | NA | III | 60 | 379.0 > 208.9, 38 | 379.0 > 362.8, 36 | 0.27 |
a: LogKow, experimental value cited from PubChem; *: computed values by XLogP3 3.0 (PubChem Release, 2019.06.18); b: computed values of pKa1-pKa2 by ChemAxon (Regueiro, 2015); NA = not available; scan group I: 0.00–6.25 min; scan group II: 6.25–8.00 min; scan group III: 8.00 to 2.00 min; CV = cone voltage; CE = collision energy. Reference: Regueiro, J., Breidbach, A., Wenzl, T. Rapid Commun. Mass Spectrom. 2015, 29, 1473–1484, https://doi.org/10.1002/rcm.7242.