Example of the LC-HRMS Suspect and Non-Target Screening Results of the Major Peaks in the Ethanol Extracts
| RT (min) | m/z ESI pos | m/z ESI neg | UV/VIS signal 220 nm | Molecular Formula suggestion | Identification Level | Structural Suggestion (e.g., Name or CAS #) | Remark |
|---|---|---|---|---|---|---|---|
| 2.4 | 240.1801 | - | - | C10H22O5 | confident | Tetraglyme, CAS 143-24-8 | Hydrophilizing agent |
| 1–4 | n. a. | n. a. | - | n. a. | Confident | PEG oligomers, repeating unit 44.03 | Hydrophilizing agent |
| 4.0–7.0 | n. a. | n. a. | - | n. a. | Confirmed | PVP-copolymer, CAS 25086-89-9 | Hydrophilizing agent |
| 4.9 | 236.0740 | - | Strong | C12H10O2S | Confirmed | Diphenylsulfone, CAS 127-63-9 | Membrane-related |
| 5.8 | 415.2117 | 473.2182 | Middle | C24H30O6 | Confirmed | 1,3:2,4-Bis(3,4-dimethylobenzylideno) sorbitol, CAS 135861-56-2 | Clarifying agent |
| 0.8 | 202.1802 | - | - | C11H23NO2 | Confirmed | 1-(2-Hydroxyethyl)-2,2,6,6-tetramethyl-4-piperidinol, CAS 52722-86-8 | Degradant and indication for an HALS (65447-77-0) |
| 3.1 | - | 401.0868 | Weak | C20H18O9 | Confident | Ethylene glycol terephthalate (2:2), CAS 23186-89-2, PET degradant | PET fleece–related |
| 6.8 | - | 758.0469 | Strong | n. a. | Confident | PES-related (probable derivative trimer of two bisphenol S and one 4,4'-dichlorodiphenyl sulfone), no CAS | Membrane-related |
| 7.4 | - | 990.0684 | Strong | n. a. | Confident | PES-related (probable derivative tetramer of two bisphenol S and two 4,4'-dichlorodiphenyl sulfone), no CAS | Membrane-related |
| 7.7 | - | 1222.0914 | Middle | n. a. | Confident | PES-related (probable derivative pentamer of three bisphenol S and two 4,4'-dichlorodiphenyl sulfone), no CAS | Membrane-related |
| 8.2 | - | 255.2338 | - | C16H32O2 | Confident | Palmitic acid, CAS 57-10-3 | Releasing agent |
| 8.9 | 717.4586 | 758.4386 | Weak | C42H57N3O6 | Confirmed | Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl) isocyanurate, CAS 40601-76-1 (Cyanox® 1790 or Irganox® 3790) | Primary antioxidant |
| 9.6 | 934.6401 | 915.5995 | Middle | C56H84O10 | Confident | Pentaerythritol tris(3,5-di-tert-butyl-4-hydroxyhydrocinnamate), CAS 84633-54-5 | Degradant from PAO2 |
| 10.1 | 1210.8143 | - | Weak | C73H108O12 | Confident | From PAO2, one phenol oxidized to the 3,5-di-tert-butyl-1-hydroxy-4-oxo-2,5-cyclohexadien moiety, similar to compound 1 publication V. Lopez-Avila 37 | Degradant from PAO2 |
| 10.5 | 531.4078 | - | - | C30H58O5S | Confident | Didodecyl 3,3'-sulphinylbispropionate (CAS 17243-14-0) | Mono oxidized degradant from SAO2 |
| 10.4 | 564.4292 | - | - | C30H58O6S | Confident | Didodecyl 3,3'-sulfonyldipropanoate, 27326-27-8 | Degradant SAO2 |
| 21.1 | 699.5956 | - | - | C42H82O5S | Confident | Dioctadecyl 3,3'-sulphinylbispropionate (CAS 27141-32-8) | Mono oxidized degradant from SAO3 |
n. a. = not applicable.