Toxicological Screening with Formula-Based Metabolite Identification by Liquid Chromatography/Time-of-Flight Mass Spectrometry was written by Pelander, Anna;Ojanperae, Ilkka;Laks, Suvi;Rasanen, Ilpo;Vuori, Erkki. And the article was included in Analytical Chemistry in 2003.Quality Control of 4-Acetamidophenyl 2-acetoxybenzoate The following contents are mentioned in the article:
An anal. procedure was evaluated for the comprehensive toxicol. screening of drugs, metabolites, and pesticides in 1-mL urine samples by TurboIon spray liquid chromatog./time-of-flight mass spectrometry (LC/TOFMS) in the pos. ionization mode and continuous mass measurement. The substance database consisted of exact monoisotopic masses for 637 compounds, of which an LC retention time was available for 392. A macroprogram was refined for extracting the data into a legible report, utilizing metabolic patterns and preset identification criteria. These criteria included ±30 ppm mass tolerance, a ±0.2-min window for absolute retention time, if available, and a min. area count of 500. The limit of detection, determined for 90 compounds, was <0.1 mg/L for 73% of the compounds studied and >1.0 mg/L for 6% of the compounds For method comparisons, 50 successive autopsy urine samples were analyzed by this method, and the results confirmed by gas chromatog./mass spectrometry (GC/MS). Findings for parent drugs were consistent with both methods; in addition, LC/TOFMS regularly revealed apparently correct findings for metabolites not shown by GC/MS. Mean and median mass accuracy by LC/TOFMS was 7.6 and 5.4 ppm, resp. The procedure proved well-suited for tentative identification without reference substances. The few false positives emphasized the fact that all three parameters, exact mass, retention time, and metabolite pattern, are required for unequivocal identification. This study involved multiple reactions and reactants, such as 4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5Quality Control of 4-Acetamidophenyl 2-acetoxybenzoate).
4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Esters contain a carbonyl center, which gives rise to 120° C–C–O and O–C–O angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C–O–C bonds has a low barrier. Their flexibility and low polarity is manifested in their physical properties; they tend to be less rigid (lower melting point) and more volatile (lower boiling point) than the corresponding amides. Quality Control of 4-Acetamidophenyl 2-acetoxybenzoate
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics