title: Non-target screening of veterinary drugs using tandem mass spectrometry on SmartMass.
abstract: Non-target screening of veterinary drugs using tandem mass spectrometric data was performed on the SmartMass platform. This newly developed software uses the characteristic fragmentation patterns (CFP) to identify chemicals, especially those containing particular substructures. A mixture of 17 sulfonamides was separated by ultra performance liquid chromatography (UPLC), and SmartMass was used to process the tandem mass spectrometry (MS/MS) data acquired on an Orbitrap mass spectrometer. The data were automatically extracted, and each sulfonamide was recognized and analyzed with a prebuilt analysis rule. By using this software, over 98% of the false candidate structures were eliminated, and all the correct structures were found within the top 10 of the ranking lists. Furthermore, SmartMass could also be used to identify slightly modified contraband drugs and metabolites with simple prebuilt rules.
authors.affiliation: Key Laboratory of Mountain Ecological Restoration and Bioresource Utilization, Chengdu Institute of Biology, Chinese Academy of Sciences, Chengdu, People's Republic of China.
authors.forename: Bing
authors.initials: B
authors.lastname: Xia
authors.forename: Xin
authors.initials: X
authors.lastname: Liu
authors.forename: Yu-Cheng
authors.initials: YC
authors.lastname: Gu
authors.forename: Zhao-Hui
authors.initials: ZH
authors.lastname: Zhang
authors.forename: Hai-Yan
authors.initials: HY
authors.lastname: Wang
authors.forename: Li-Sheng
authors.initials: LS
authors.lastname: Ding
authors.forename: Yan
authors.initials: Y
authors.lastname: Zhou
mesh_terms: D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D012984:Software; D013449:Sulfonamides / Q000032:analysis; D053719:Tandem Mass Spectrometry / Q000379:methods*; D014584:User-Computer Interface; D019155:Veterinary Drugs / Q000032:analysis*
chemical_list: D013449:Sulfonamides; D019155:Veterinary Drugs