Information on Compounds Used for Method Evaluation
| Compound | CAS # | Molecular Weight | Log Po/w | Retention Time (min) | Approximate DL (μg/mL) for Mass Spectral Response | Relative Response Factors | ||
|---|---|---|---|---|---|---|---|---|
| UV 220 nm | APCI− | APCI+ | ||||||
| Isopropyl Palmitate | 142-91-6 | 298.5 | 8.2 | NA | NA | NA | NA | NA |
| Methyl Myristate | 124-10-7 | 242.4 | 6.4 | NA | NA | NA | NA | NA |
| Methyl Palmitate | 112-39-0 | 270.5 | 7.4 | NA | NA | NA | NA | NA |
| Methyl Laurate | 111-82-0 | 214.3 | 5.4 | NA | NA | NA | NA | NA |
| Bis(2-hydroxyethyl)terephthalate | 959-26-2 | 254.2 | 0.1 | NA | NA | NA | NA | NA |
| 1,3-isopropanol Acetophenone | 87771-41-3 | 178.2 | 1.6 | 3.83 | 7.1 | 0.5 | NR | 0.1 |
| MBT (2-mercaptobenzothiazole) | 149-30-4 | 167.2 | 2.4 | 3.95 | 1.1 | 1.9 | 0.6 | 0.1 |
| Tetramethyl-1,4-benzenedimethanol | 2948-46-1 | 194.3 | 2.3 | 4.22 | 10.6 | 1.1 | NR | 0.04 |
| Bisphenol A (2,2-Bis(4-hydroxyphenyl)propane) | 80-05-7 | 228.3 | 3.3 | 6.18 | 1.0 | 2.1 | 0.5 | NR |
| Methyl-2-benzoylbenzoate | 606-28-0 | 240.3 | 2.7 | 6.32 | 0.7 | 1.9 | NR | 2.1 |
| N,N-dibutylformamide | 761-65-9 | 157.3 | 2.0 | 6.60 | 1.5 | 0.4 | NR | 1.4 |
| 2,4-di-tert-butylphenol | 96-76-4 | 206.3 | 5.2 | 10.03 | 0.3 | 1.1 | 1.1 | NR |
| Irganox 245 | 36443-68-2 | 586.8 | 8.2 | 10.45 | 0.7 | 0.8 | 0.5 | 0.9 |
| BHT (2,6-di-tert-butyl-4-methylphenol) | 128-37-0 | 220.4 | 5.1 | 10.87 | 0.2 | 1.0 | 1.03 | NR |
| Myristic Acid | 544-63-8 | 228.4 | 6.1 | 11.15 | 3.2 | NR | 0.4 | NR |
| Double Oxidized Ultranox 626 | NA | 636.7 | 9.8 | 11.52 | NA | NA | NA | NA |
| Antioxidant 2246 (2,2'-methylenebis(6-tert-butyl-4-methylphenol)) | 119-47-1 | 340.5 | 6.3 | 11.63 | 0.3 | 1.6 | 0.8 | 0.4 |
| Hexadecanamide | 629-54-9 | 255.5 | 5.7 | 11.71 | 0.3 | NR | NR | 2.7 |
| Oleamide | 301-02-0 | 281.5 | 6.5 | 11.88 | 0.7 | NR | NR | 2.1 |
| Palmitic Acid (Hexadecanoic Acid) | 57-10-3 | 256.4 | 7.2 | 11.97 | 2.3 | NR | 0.6 | NR |
| Oleic Acid ((9Z)-Octadecanoic Acid) | 112-80-1 | 282.5 | 7.6 | 12.12 | 2.7 | NR | 0.6 | NR |
| Dioctyl Phthalate (Di-(2-ethylhexyl) Phthalate) | 117-81-7 | 390.6 | 7.6 | 12.51 | 0.1 | 0.7 | NR | 1.03 |
| Stearic Acid (Octadecanoic Acid) | 57-11-4 | 284.5 | 8.2 | 12.58 | 3.0 | NR | 0.6 | NR |
| Oxidized Ultranox 626 | NA | 620.3 | 10.3 | 12.60 | NA | NA | NA | NA |
| Erucamide (13-Docosenamide) | 112-84-5 | 337.6 | 8.4 | 12.91 | 0.2 | NR | NR | 3.6 |
| Irganox 3114 (Tris-(3,5-di-tert-butyl-4-hydroxybenzyl)isocyanurate) | 27676-62-6 | 784.1 | 15.2 | 12.95 | 0.4 | 0.9 | 0.7 | NR |
| Uvitex OB (2,5-Bis(5-tert-butyl-2-benzoxazoyl)Thiophene) | 7128-64-5 | 430.6 | 8.6 | 13.06 | 0.2 | 1.1 | NR | 3.5 |
| Didecyl Phthalate | 84-77-5 | 446.7 | 9.1 | 13.78 | 0.4 | 0.6 | NR | 1.3 |
| Irganox 1010 (Tetrakis[methylene(3,5-di-tert-butyl-4-hydroxy-hydrocinnamate)]methane) | 6683-19-8 | 1177.6 | 19.6 | 14.18 | 2.2 | 0.8 | 0.3 | 0.5 |
| Ultranox 626 (Bis (2,4-di-t-butylphenyl) Pentaerythritol Diphosphite) | 26741-53-7 | 604.0 | 10.9 | 14.50 | 1.0 | 0.3 | 0.1 | NR |
| Trioctyl Trimellitate (Tris(2-ethylhexyl) Trimellitate) | 3319-31-1 | 546.8 | 11.6 | 14.58 | 0.4 | 1.0 | NR | 1.7 |
| Ethanox 330 (1,3,5-trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene) | 1709-70-2 | 775.2 | 17.2 | 14.84 | 0.8 | 2.3 | 0.5 | 0.7 |
| Irganox 565 (2,4-Bis(octylthio)-6-(4-hydroxy-3,5-di-tert-butylanilino)-1,3,5-triazine) | 991-84-4 | 589.0 | 13.3 | 14.94 | 1.0 | 1.2 | 1.1 | 0.6 |
| Oxidized Irgafos 168 (2,4-Bis(1,1-dimethylethyl)-phenol, 1,1',1”-phopshate) | 95906-11-9 | 662.9 | 16.2 | 14.95 | 0.1 | 1.3 | NR | 0.3 |
| Irganox 1076 (3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic Acid Octadecyl Ester) | 2082-79-3 | 530.9 | 13.4 | 16.28 | 0.8 | 0.4 | 0.6 | 0.5 |
| Glycerol-1,3-dipalmitate | 502-52-3 | 568.9 | 13.1 | 16.53 | 0.2 | NR | 0.4 | 1.7 |
| Glycerol-1,2-dipalmitate | 40290-32-2 | 568.9 | 13.1 | 16.57 | 0.4 | NR | 0.2 | 1.3 |
| Irgafos 168 (Tris(2,4-di-tert-butylphenyl) Phosphite | 31570-04-4 | 646.9 | 18.1 | 16.90 | 0.2 | 1.2 | 0.3 | 1.9 |
| Glycerol-1,3-distearate | 504-40-5 | 625.0 | 15.1 | 17.68 | 0.2 | NR | 0.3 | 2.0 |
| Average: | 1.1 | 0.5 | 1.3 | |||||
| Standard Deviation: | 0.7 | 0.2 | 1.0 | |||||
| %RSD: | 60 | 43 | 75 | |||||
Log Po/w values were calculated using EPI Suite software. Whenever possible the reported literature value provided by this software was used, otherwise the estimated value was reported.
NR = No response was observed for this compound.
Surrogate Standard on which RRF values are based.