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. |
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| 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] |
| Copyright of Journal of Chromatography A is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 133781709 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Simultaneously targeted and untargeted multicomponent characterization of Erzhi Pill by offline two-dimensional liquid chromatography/quadrupole-Orbitrap mass spectrometry. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Fu%2C+Ling-ling%22">Fu, Ling-ling</searchLink><relatesTo>1,2</relatesTo><br /><searchLink fieldCode="AR" term="%22Ding%2C+Hui%22">Ding, Hui</searchLink><relatesTo>1,2</relatesTo><br /><searchLink fieldCode="AR" term="%22Han%2C+Li-feng%22">Han, Li-feng</searchLink><relatesTo>1,2</relatesTo><br /><searchLink fieldCode="AR" term="%22Jia%2C+Li%22">Jia, Li</searchLink><relatesTo>1,2</relatesTo><br /><searchLink fieldCode="AR" term="%22Yang%2C+Wen-zhi%22">Yang, Wen-zhi</searchLink><relatesTo>1,2</relatesTo><i> ywz_0504@163.com</i><br /><searchLink fieldCode="AR" term="%22Zhang%2C+Chun-xia%22">Zhang, Chun-xia</searchLink><relatesTo>1,2</relatesTo><br /><searchLink fieldCode="AR" term="%22Hu%2C+Ying%22">Hu, Ying</searchLink><relatesTo>1,2</relatesTo><br /><searchLink fieldCode="AR" term="%22Zuo%2C+Tian-tian%22">Zuo, Tian-tian</searchLink><relatesTo>1,2</relatesTo><br /><searchLink fieldCode="AR" term="%22Gao%2C+Xiu-mei%22">Gao, Xiu-mei</searchLink><relatesTo>1</relatesTo><i> gaoxiumei@tjutcm.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Guo%2C+De-an%22">Guo, De-an</searchLink><relatesTo>1,3</relatesTo><i> gda5958@163.com</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Chromatography+A%22">Journal of Chromatography A</searchLink>. Jan2019, Vol. 1584, p87-96. 10p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Multiphase+flow%22">Multiphase flow</searchLink><br /><searchLink fieldCode="DE" term="%22Liquid+chromatography-mass+spectrometry%22">Liquid chromatography-mass spectrometry</searchLink><br /><searchLink fieldCode="DE" term="%22Two-dimensional+models%22">Two-dimensional models</searchLink><br /><searchLink fieldCode="DE" term="%22Metabolite+analysis%22">Metabolite analysis</searchLink><br /><searchLink fieldCode="DE" term="%22Herbal+medicine%22">Herbal medicine</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: 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] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Chromatography A is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.chroma.2018.11.024 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 10 StartPage: 87 Subjects: – SubjectFull: Multiphase flow Type: general – SubjectFull: Liquid chromatography-mass spectrometry Type: general – SubjectFull: Two-dimensional models Type: general – SubjectFull: Metabolite analysis Type: general – SubjectFull: Herbal medicine Type: general Titles: – TitleFull: Simultaneously targeted and untargeted multicomponent characterization of Erzhi Pill by offline two-dimensional liquid chromatography/quadrupole-Orbitrap mass spectrometry. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Fu, Ling-ling – PersonEntity: Name: NameFull: Ding, Hui – PersonEntity: Name: NameFull: Han, Li-feng – PersonEntity: Name: NameFull: Jia, Li – PersonEntity: Name: NameFull: Yang, Wen-zhi – PersonEntity: Name: NameFull: Zhang, Chun-xia – PersonEntity: Name: NameFull: Hu, Ying – PersonEntity: Name: NameFull: Zuo, Tian-tian – PersonEntity: Name: NameFull: Gao, Xiu-mei – PersonEntity: Name: NameFull: Guo, De-an IsPartOfRelationships: – BibEntity: Dates: – D: 11 M: 01 Text: Jan2019 Type: published Y: 2019 Identifiers: – Type: issn-print Value: 00219673 Numbering: – Type: volume Value: 1584 Titles: – TitleFull: Journal of Chromatography A Type: main |
| ResultId | 1 |
