Zhang, Kai Wong, Jon W. Yang, Paul Hayward, Douglas G. Sakuma, Takeo Zou, Yunyun Schreiber, André Borton, Christopher Nguyen, Tung-Vi Kaushik, Banerjee Oulkar, Dasharath Protocol for an Electrospray Ionization Tandem Mass Spectral Product Ion Library: Development and Application for Identification of 240 Pesticides in Foods Modern determination techniques for pesticides must yield identification quickly with high confidence for timely enforcement of tolerances. A protocol for the collection of liquid chromatography (LC) electrospray ionization (ESI)–quadruple linear ion trap (Q-LIT) mass spectrometry (MS) library spectra was developed. Following the protocol, an enhanced product ion (EPI) library of 240 pesticides was developed by use of spectra collected from two laboratories. A LC-Q-LIT-MS workflow using scheduled multiple reaction monitoring (sMRM) survey scan, information-dependent acquisition (IDA) triggered collection of EPI spectra, and library search was developed and tested to identify the 240 target pesticides in one single LC-Q-LIT MS analysis. By use of LC retention time, one sMRM survey scan transition, and a library search, 75–87% of the 240 pesticides were identified in a single LC/MS analysis at fortified concentrations of 10 ng/g in 18 different foods. A conventional approach with LC-MS/MS using two MRM transitions produced the same identifications and comparable quantitative results with the same incurred foods as the LC-Q-LIT using EPI library search, finding 1.2–49 ng/g of either carbaryl, carbendazim, fenbuconazole, propiconazole, or pyridaben in peaches; carbendazim, imazalil, terbutryn, and thiabendazole in oranges; terbutryn in salmon; and azoxystrobin in ginseng. Incurred broccoli, cabbage, and kale were screened with the same EPI library using three LC-Q-LIT and a LC-quadruple time-of-flight (Q-TOF) instruments. The library search identified azoxystrobin, cyprodinil, fludioxinil, imidacloprid, metalaxyl, spinosyn A, D, and J, amd spirotetramat with each instrument. The approach has a broad application in LC-MS/MS type targeted screening in food analysis. EPI library search;240 target pesticides;sMRM survey scan transition;FoodsModern determination techniques;MS;Electrospray Ionization Tandem Mass Spectral Product Ion Library;IDA;240 pesticides;library search;LC retention time;ESI;spectra;analysis 2016-02-20
    https://acs.figshare.com/articles/dataset/Protocol_for_an_Electrospray_Ionization_Tandem_Mass_Spectral_Product_Ion_Library_Development_and_Application_for_Identification_of_240_Pesticides_in_Foods/2508661
10.1021/ac300844d.s001