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Simultaneously targeted and untargeted multicomponent characterization of Erzhi Pill by offline two-dimensional liquid chromatography/quadrupole-Orbitrap mass spectrometry.

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Title: Simultaneously targeted and untargeted multicomponent characterization of Erzhi Pill by offline two-dimensional liquid chromatography/quadrupole-Orbitrap mass spectrometry.
Authors: Fu, Ling-ling1,2, Ding, Hui1,2, Han, Li-feng1,2, Jia, Li1,2, Yang, Wen-zhi1,2 ywz_0504@163.com, Zhang, Chun-xia1,2, Hu, Ying1,2, Zuo, Tian-tian1,2, Gao, Xiu-mei1 gaoxiumei@tjutcm.edu.cn, Guo, De-an1,3 gda5958@163.com
Source: Journal of Chromatography A. Jan2019, Vol. 1584, p87-96. 10p.
Subjects: Multiphase flow, Liquid chromatography-mass spectrometry, Two-dimensional models, Metabolite analysis, Herbal medicine
Abstract: Highlights • A strategy enables both targeted and untargeted metabolites characterization. • HILIC × RP-based 2D-LC can better resolve the multicomponents of Erzhi Pill. • Precursor ions list/data-dependent MS2 enhances detection of targeted components. • Compounds-specific mass defect filter benefits generation of precursor ions list. • 270 components were separated from Erzhi Pill and 146 thereof were characterized. Abstract Large-scale targeted and untargeted metabolites characterization can be achieved by feat of different liquid chromatography/mass spectrometry (LC–MS) platforms by multiple MS experiments or using data-independent acquisition followed by precursor-product ions matching based on certain algorithms. The resulting insufficiency in efficiency and availability greatly restricts the applicability of these strategies in large-scale profiling and identification of various metabolites. A strategy simultaneously enabling both the targeted and untargeted metabolites characterization is established on a Q Exactive hybrid quadrupole-Orbitrap mass spectrometer, by integrating precursor ions list-triggered data-dependent MS2 acquisition (PIL/dd-MS2) of the targeted components and using the " If idle-pick others " (IIPO) function to induce untargeted metabolites fragmentation. A compounds-specific mass defect filter (MDF) algorithm is proposed as a method to generate the PIL. As a proof of concept, this strategy coupled with offline two-dimensional liquid chromatography (2D-LC) was applied to identify the multicomponents of a traditional Chinese medicine formula Erzhi Pill (EZP). A rigid MDF vehicle was elaborated by orthogonal screening of the integer mass and integer mass-dependent dynamic mass defects considering a variation of 20 ppm. The Full MS/dd-MS2 method enabling PIL and IIPO exhibited better performance than Full MS/dd-MS2 and Targeted SIM/dd-MS2 (selected ion monitoring) in respect of the sensitivity in identifying the targeted components and the ability to characterize more untargeted ones. As a consequence, 270 components were separated from EZP, and 146 thereof were selectively characterized. In conclusion, it is a practical, multifaced strategy facilitating the in-depth metabolites profiling and characterization of complex herbal and biological samples. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:Highlights • A strategy enables both targeted and untargeted metabolites characterization. • HILIC × RP-based 2D-LC can better resolve the multicomponents of Erzhi Pill. • Precursor ions list/data-dependent MS2 enhances detection of targeted components. • Compounds-specific mass defect filter benefits generation of precursor ions list. • 270 components were separated from Erzhi Pill and 146 thereof were characterized. Abstract Large-scale targeted and untargeted metabolites characterization can be achieved by feat of different liquid chromatography/mass spectrometry (LC–MS) platforms by multiple MS experiments or using data-independent acquisition followed by precursor-product ions matching based on certain algorithms. The resulting insufficiency in efficiency and availability greatly restricts the applicability of these strategies in large-scale profiling and identification of various metabolites. A strategy simultaneously enabling both the targeted and untargeted metabolites characterization is established on a Q Exactive hybrid quadrupole-Orbitrap mass spectrometer, by integrating precursor ions list-triggered data-dependent MS2 acquisition (PIL/dd-MS2) of the targeted components and using the " If idle-pick others " (IIPO) function to induce untargeted metabolites fragmentation. A compounds-specific mass defect filter (MDF) algorithm is proposed as a method to generate the PIL. As a proof of concept, this strategy coupled with offline two-dimensional liquid chromatography (2D-LC) was applied to identify the multicomponents of a traditional Chinese medicine formula Erzhi Pill (EZP). A rigid MDF vehicle was elaborated by orthogonal screening of the integer mass and integer mass-dependent dynamic mass defects considering a variation of 20 ppm. The Full MS/dd-MS2 method enabling PIL and IIPO exhibited better performance than Full MS/dd-MS2 and Targeted SIM/dd-MS2 (selected ion monitoring) in respect of the sensitivity in identifying the targeted components and the ability to characterize more untargeted ones. As a consequence, 270 components were separated from EZP, and 146 thereof were selectively characterized. In conclusion, it is a practical, multifaced strategy facilitating the in-depth metabolites profiling and characterization of complex herbal and biological samples. [ABSTRACT FROM AUTHOR]
ISSN:00219673
DOI:10.1016/j.chroma.2018.11.024