AnnoSM: An Automated Annotation Tool for Determining the Substituent Modes on the Parent Skeleton Based on a Characteristic MS/MS Fragment Ion Library.
Sign Up to like & getrecommendations! Published in 2024 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.3c04946
Abstract: Mass spectrometry (MS) is a powerful technology for the structural elucidation of known or unknown small molecules. However, the accuracy of MS-based structure annotation is still limited due to the presence of numerous isomers in… read more here.
Keywords: characteristic fragment; based characteristic; substituent modes; skeleton based ... See more keywords
Identifying Citric Acid Esters, a Class of Phthalate Substitute Plasticizers, in Indoor Dust via an Integrated Target, Suspect, and Characteristic Fragment-Dependent Screening Strategy.
Sign Up to like & getrecommendations! Published in 2021 at "Environmental science & technology"
DOI: 10.1021/acs.est.1c04402
Abstract: Citrate acid esters (CAEs) have been proposed as a class of phthalate substitute plasticizers; however, information on their occurrence in indoor environments is rare. By using liquid chromatography coupled with a quadrupole-Orbitrap mass spectrometer, we… read more here.
Keywords: class; dependent screening; suspect characteristic; characteristic fragment ... See more keywords