Development and application of retention time prediction models in the suspect and non-target screening of emerging contaminants was written by Aalizadeh, Reza;Nika, Maria-Christina;Thomaidis, Nikolaos S.. And the article was included in Journal of Hazardous Materials in 2019.Application of 122-18-9 The following contents are mentioned in the article:
Hydrophilic interaction liquid chromatog. (HILIC) and reversed phase LC (RPLC) coupled to high resolution mass spectrometry (HRMS) are widely used for the identification of suspects and unknown compounds in the environment. For the identification of unknowns, apart from mass accuracy and isotopic fitting, retention time (tR) and MS/MS spectra evaluation is required. In this context, a novel comprehensive workflow was developed to study the tR behavior of large groups of emerging contaminants using Quant. Structure-Retention Relationships (QSRR). 682 compounds were analyzed by HILIC-HRMS in pos. Electrospray Ionization mode (ESI). Moreover, an extensive dataset was built for RPLC-HRMS including 1830 and 308 compounds for pos. and neg. ESI, resp. Support Vector Machines (SVM) was used to model the tR data. The applicability domains of the models were studied by Monte Carlo Sampling (MCS) methods. The MCS method was also used to calculate the acceptable error windows for the predicted tR from various LC conditions. This paper provides validated models for predicting tR in HILIC/RPLC-HRMS platforms to facilitate identification of new emerging contaminants by suspect and non-target HRMS screening, and were applied for the identification of transformation products (TPs) of emerging contaminants and biocides in wastewater and sludge. This study involved multiple reactions and reactants, such as N-Benzyl-N,N-dimethylhexadecan-1-aminium chloride (cas: 122-18-9Application of 122-18-9).
N-Benzyl-N,N-dimethylhexadecan-1-aminium chloride (cas: 122-18-9) belongs to organic chlorides. Organochlorines stimulate the central nervous system and cause convulsions, tremor, nausea, and mental confusion. Examples are dichlorodiphenyltrichloroethane (DDT), chlordane, lindane, endosulfan, and dieldrin. Organochlorine compounds are lipophylic, meaning they are more soluble in fat than in water. This gives them a high tenancy to accumulate in the food chain (biomagnification).Application of 122-18-9
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics