Accurate mass–time tag library for LC/MS-based metabolite profiling of medicinal plants

We report the development and testing of an accurate mass–time tag library for plant natural product profiling. [Display omitted] ► The development of an accurate mass–time tag approach for the identification of plant natural products is reported. ► LC/MS and MS/MS data sets were integrated into onl...

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Published in	Phytochemistry (Oxford) Vol. 91; pp. 187 - 197
Main Authors	Cuthbertson, Daniel J., Johnson, Sean R., Piljac-Žegarac, Jasenka, Kappel, Julia, Schäfer, Sarah, Wüst, Matthias, Ketchum, Raymond E.B., Croteau, Rodney B., Marques, Joaquim V., Davin, Laurence B., Lewis, Norman G., Rolf, Megan, Kutchan, Toni M., Soejarto, D. Doel, Lange, B. Markus
Format	Journal Article
Language	English
Published	England Elsevier Ltd 01.07.2013
Subjects	AMT tag library atmospheric pressure Biological Products Biological Products - chemistry Biological Products - isolation & purification Biological Products - metabolism chemical composition chemical structure chemistry Chromatography, High Pressure Liquid data collection growth & development ionization isolation & purification Mass Spectrometry Medicinal plant medicinal plants metabolism metabolites Metabolomics Molecular Structure Natural product plant identification Plants, Medicinal Plants, Medicinal - growth & development Plants, Medicinal - metabolism Time Factors Natural product Metabolomics AMT tag library Mass spectrometry Medicinal plant
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Abstract	We report the development and testing of an accurate mass–time tag library for plant natural product profiling. [Display omitted] ► The development of an accurate mass–time tag approach for the identification of plant natural products is reported. ► LC/MS and MS/MS data sets were integrated into online spectral search tools and repositories. ► The utility was demonstrated by the detection of active principles in 27 medicinal plant species. We report the development and testing of an accurate mass–time (AMT) tag approach for the LC/MS-based identification of plant natural products (PNPs) in complex extracts. An AMT tag library was developed for approximately 500 PNPs with diverse chemical structures, detected in electrospray and atmospheric pressure chemical ionization modes (both positive and negative polarities). In addition, to enable peak annotations with high confidence, MS/MS spectra were acquired with three different fragmentation energies. The LC/MS and MS/MS data sets were integrated into online spectral search tools and repositories (Spektraris and MassBank), thus allowing users to interrogate their own data sets for the potential presence of PNPs. The utility of the AMT tag library approach is demonstrated by the detection and annotation of active principles in 27 different medicinal plant species with diverse chemical constituents.
AbstractList	We report the development and testing of an accurate mass-time (AMT) tag approach for the LC/MS-based identification of plant natural products (PNPs) in complex extracts. An AMT tag library was developed for approximately 500 PNPs with diverse chemical structures, detected in electrospray and atmospheric pressure chemical ionization modes (both positive and negative polarities). In addition, to enable peak annotations with high confidence, MS/MS spectra were acquired with three different fragmentation energies. The LC/MS and MS/MS data sets were integrated into online spectral search tools and repositories (Spektraris and MassBank), thus allowing users to interrogate their own data sets for the potential presence of PNPs. The utility of the AMT tag library approach is demonstrated by the detection and annotation of active principles in 27 different medicinal plant species with diverse chemical constituents. We report the development and testing of an accurate mass–time tag library for plant natural product profiling. [Display omitted] ► The development of an accurate mass–time tag approach for the identification of plant natural products is reported. ► LC/MS and MS/MS data sets were integrated into online spectral search tools and repositories. ► The utility was demonstrated by the detection of active principles in 27 medicinal plant species. We report the development and testing of an accurate mass–time (AMT) tag approach for the LC/MS-based identification of plant natural products (PNPs) in complex extracts. An AMT tag library was developed for approximately 500 PNPs with diverse chemical structures, detected in electrospray and atmospheric pressure chemical ionization modes (both positive and negative polarities). In addition, to enable peak annotations with high confidence, MS/MS spectra were acquired with three different fragmentation energies. The LC/MS and MS/MS data sets were integrated into online spectral search tools and repositories (Spektraris and MassBank), thus allowing users to interrogate their own data sets for the potential presence of PNPs. The utility of the AMT tag library approach is demonstrated by the detection and annotation of active principles in 27 different medicinal plant species with diverse chemical constituents. We report the development and testing of an accurate mass-time (AMT) tag approach for the LC/MS-based identification of plant natural products (PNPs) in complex extracts. An AMT tag library was developed for approximately 500 PNPs with diverse chemical structures, detected in electrospray and atmospheric pressure chemical ionization modes (both positive and negative polarities). In addition, to enable peak annotations with high confidence, MS/MS spectra were acquired with three different fragmentation energies. The LC/MS and MS/MS data sets were integrated into online spectral search tools and repositories (Spektraris and MassBank), thus allowing users to interrogate their own data sets for the potential presence of PNPs. The utility of the AMT tag library approach is demonstrated by the detection and annotation of active principles in 27 different medicinal plant species with diverse chemical constituents.We report the development and testing of an accurate mass-time (AMT) tag approach for the LC/MS-based identification of plant natural products (PNPs) in complex extracts. An AMT tag library was developed for approximately 500 PNPs with diverse chemical structures, detected in electrospray and atmospheric pressure chemical ionization modes (both positive and negative polarities). In addition, to enable peak annotations with high confidence, MS/MS spectra were acquired with three different fragmentation energies. The LC/MS and MS/MS data sets were integrated into online spectral search tools and repositories (Spektraris and MassBank), thus allowing users to interrogate their own data sets for the potential presence of PNPs. The utility of the AMT tag library approach is demonstrated by the detection and annotation of active principles in 27 different medicinal plant species with diverse chemical constituents.
Author	Soejarto, D. Doel Piljac-Žegarac, Jasenka Johnson, Sean R. Lange, B. Markus Lewis, Norman G. Davin, Laurence B. Croteau, Rodney B. Marques, Joaquim V. Schäfer, Sarah Wüst, Matthias Kutchan, Toni M. Rolf, Megan Cuthbertson, Daniel J. Ketchum, Raymond E.B. Kappel, Julia
AuthorAffiliation	a Institute of Biological Chemistry and M.J. Murdock Metabolomics Laboratory, Washington State University, Pullman, WA 99164-6340, USA e Department of Medicinal Chemistry and Pharmacognosy, College of Pharmacy, University of Illinois at Chicago, 833 S. Wood St. (M/C 781), Chicago, IL 60612, USA b Ruđer Bošković Institute, Bijenićka cesta 54, HR-10000 Zagreb, Croatia d Donald Danforth Plant Science Center, 975 N. Warson Road, St. Louis, MO 63132, USA f Botany Department, Field Museum, 1400 S. Lake Shore Drive, Chicago, IL 60605-2496, USA c Institute of Nutrition and Food Sciences, University of Bonn, Endenicher Allee 11-13, 53115 Bonn, Germany
AuthorAffiliation_xml	– name: e Department of Medicinal Chemistry and Pharmacognosy, College of Pharmacy, University of Illinois at Chicago, 833 S. Wood St. (M/C 781), Chicago, IL 60612, USA – name: d Donald Danforth Plant Science Center, 975 N. Warson Road, St. Louis, MO 63132, USA – name: f Botany Department, Field Museum, 1400 S. Lake Shore Drive, Chicago, IL 60605-2496, USA – name: b Ruđer Bošković Institute, Bijenićka cesta 54, HR-10000 Zagreb, Croatia – name: c Institute of Nutrition and Food Sciences, University of Bonn, Endenicher Allee 11-13, 53115 Bonn, Germany – name: a Institute of Biological Chemistry and M.J. Murdock Metabolomics Laboratory, Washington State University, Pullman, WA 99164-6340, USA
Author_xml	– sequence: 1 givenname: Daniel J. surname: Cuthbertson fullname: Cuthbertson, Daniel J. organization: Institute of Biological Chemistry and M.J. Murdock Metabolomics Laboratory, Washington State University, Pullman, WA 99164-6340, USA – sequence: 2 givenname: Sean R. surname: Johnson fullname: Johnson, Sean R. organization: Institute of Biological Chemistry and M.J. Murdock Metabolomics Laboratory, Washington State University, Pullman, WA 99164-6340, USA – sequence: 3 givenname: Jasenka surname: Piljac-Žegarac fullname: Piljac-Žegarac, Jasenka organization: Institute of Biological Chemistry and M.J. Murdock Metabolomics Laboratory, Washington State University, Pullman, WA 99164-6340, USA – sequence: 4 givenname: Julia surname: Kappel fullname: Kappel, Julia organization: Institute of Biological Chemistry and M.J. Murdock Metabolomics Laboratory, Washington State University, Pullman, WA 99164-6340, USA – sequence: 5 givenname: Sarah surname: Schäfer fullname: Schäfer, Sarah organization: Institute of Biological Chemistry and M.J. Murdock Metabolomics Laboratory, Washington State University, Pullman, WA 99164-6340, USA – sequence: 6 givenname: Matthias surname: Wüst fullname: Wüst, Matthias organization: Institute of Nutrition and Food Sciences, University of Bonn, Endenicher Allee 11-13, 53115 Bonn, Germany – sequence: 7 givenname: Raymond E.B. surname: Ketchum fullname: Ketchum, Raymond E.B. organization: Institute of Biological Chemistry and M.J. Murdock Metabolomics Laboratory, Washington State University, Pullman, WA 99164-6340, USA – sequence: 8 givenname: Rodney B. surname: Croteau fullname: Croteau, Rodney B. organization: Institute of Biological Chemistry and M.J. Murdock Metabolomics Laboratory, Washington State University, Pullman, WA 99164-6340, USA – sequence: 9 givenname: Joaquim V. surname: Marques fullname: Marques, Joaquim V. organization: Institute of Biological Chemistry and M.J. Murdock Metabolomics Laboratory, Washington State University, Pullman, WA 99164-6340, USA – sequence: 10 givenname: Laurence B. surname: Davin fullname: Davin, Laurence B. organization: Institute of Biological Chemistry and M.J. Murdock Metabolomics Laboratory, Washington State University, Pullman, WA 99164-6340, USA – sequence: 11 givenname: Norman G. surname: Lewis fullname: Lewis, Norman G. organization: Institute of Biological Chemistry and M.J. Murdock Metabolomics Laboratory, Washington State University, Pullman, WA 99164-6340, USA – sequence: 12 givenname: Megan surname: Rolf fullname: Rolf, Megan organization: Donald Danforth Plant Science Center, 975 N. Warson Road, St. Louis, MO 63132, USA – sequence: 13 givenname: Toni M. surname: Kutchan fullname: Kutchan, Toni M. organization: Donald Danforth Plant Science Center, 975 N. Warson Road, St. Louis, MO 63132, USA – sequence: 14 givenname: D. Doel surname: Soejarto fullname: Soejarto, D. Doel organization: Department of Medicinal Chemistry and Pharmacognosy, College of Pharmacy, University of Illinois at Chicago, 833 S. Wood St. (M/C 781), Chicago, IL 60612, USA – sequence: 15 givenname: B. Markus surname: Lange fullname: Lange, B. Markus email: lange-m@wsu.edu organization: Institute of Biological Chemistry and M.J. Murdock Metabolomics Laboratory, Washington State University, Pullman, WA 99164-6340, USA
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Snippet	We report the development and testing of an accurate mass–time tag library for plant natural product profiling. [Display omitted] ► The development of an... We report the development and testing of an accurate mass–time (AMT) tag approach for the LC/MS-based identification of plant natural products (PNPs) in... We report the development and testing of an accurate mass-time (AMT) tag approach for the LC/MS-based identification of plant natural products (PNPs) in... We report the development and testing of an accurate mass – time (AMT) tag approach for the LC/MS-based identification of plant natural products (PNPs) in...
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SubjectTerms	AMT tag library atmospheric pressure Biological Products Biological Products - chemistry Biological Products - isolation & purification Biological Products - metabolism chemical composition chemical structure chemistry Chromatography, High Pressure Liquid data collection growth & development ionization isolation & purification Mass Spectrometry Medicinal plant medicinal plants metabolism metabolites Metabolomics Molecular Structure Natural product plant identification Plants, Medicinal Plants, Medicinal - growth & development Plants, Medicinal - metabolism Time Factors
Title	Accurate mass–time tag library for LC/MS-based metabolite profiling of medicinal plants
URI	https://dx.doi.org/10.1016/j.phytochem.2013.02.018 https://www.ncbi.nlm.nih.gov/pubmed/23597491 https://www.proquest.com/docview/1366579180 https://www.proquest.com/docview/1663533386 https://pubmed.ncbi.nlm.nih.gov/PMC3697863
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