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

Daniel J. Cuthbertson; Sean R. Johnson; Jasenka Piljac-Žegarac; Julia Kappel; Sarah Schäfer; Matthias Wüst; Raymond E.B. Ketchum; Rodney B. Croteau; Joaquim V. Marques; Laurence B. Davin; Norman G. Lewis; Megan Rolf; Toni M. Kutchan; D. Doel Soejarto; B. Markus Lange

doi:10.1016/j.phytochem.2013.02.018

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

Daniel J. Cuthbertson, Sean R. Johnson, Jasenka Piljac-Žegarac, Julia Kappel, Sarah Schäfer, Matthias Wüst, Raymond E.B. Ketchum, Rodney B. Croteau, Joaquim V. Marques, Laurence B. Davin, Norman G. Lewis, Megan Rolf, Toni M. Kutchan, D. Doel Soejarto, B. Markus Lange

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34 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	187-197
Number of pages	11
Journal	Phytochemistry
Volume	91
DOIs	https://doi.org/10.1016/j.phytochem.2013.02.018
State	Published - 2013

Keywords

AMT tag library
Mass spectrometry
Medicinal plant
Metabolomics
Natural product

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10.1016/j.phytochem.2013.02.018

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Cuthbertson, D. J., Johnson, S. R., Piljac-Žegarac, J., Kappel, J., Schäfer, S., Wüst, M., Ketchum, R. E. B., Croteau, R. B., Marques, J. V., Davin, L. B., Lewis, N. G., Rolf, M., Kutchan, T. M., Soejarto, D. D., & Lange, B. M. (2013). Accurate mass-time tag library for LC/MS-based metabolite profiling of medicinal plants. Phytochemistry, 91, 187-197. https://doi.org/10.1016/j.phytochem.2013.02.018

@article{5ff3ef2582f94b958557ad56302c0aaf,

title = "Accurate mass-time tag library for LC/MS-based metabolite profiling of medicinal plants",

abstract = "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.",

keywords = "AMT tag library, Mass spectrometry, Medicinal plant, Metabolomics, Natural product",

author = "Cuthbertson, {Daniel J.} and Johnson, {Sean R.} and Jasenka Piljac-{\v Z}egarac and Julia Kappel and Sarah Sch{\"a}fer and Matthias W{\"u}st and Ketchum, {Raymond E.B.} and Croteau, {Rodney B.} and Marques, {Joaquim V.} and Davin, {Laurence B.} and Lewis, {Norman G.} and Megan Rolf and Kutchan, {Toni M.} and Soejarto, {D. Doel} and Lange, {B. Markus}",

note = "Funding Information: This work was supported by the National Institutes of Health (award number 1RC2GM092561-01 ). The authors would like to thank Mr. Blake K. Herron for technical assistance with running mass spectrometric analyses and Ms. Amy Hetrick for technical assistance with obtaining and maintaining plants. The conceptual input from Drs. T. Sana and S. Fisher (Agilent Technologies, Inc.) is also greatly acknowledged. ",

year = "2013",

doi = "10.1016/j.phytochem.2013.02.018",

language = "English",

volume = "91",

pages = "187--197",

journal = "Phytochemistry",

issn = "0031-9422",

}

Cuthbertson, DJ, Johnson, SR, Piljac-Žegarac, J, Kappel, J, Schäfer, S, Wüst, M, Ketchum, REB, Croteau, RB, Marques, JV, Davin, LB, Lewis, NG, Rolf, M, Kutchan, TM, Soejarto, DD & Lange, BM 2013, 'Accurate mass-time tag library for LC/MS-based metabolite profiling of medicinal plants', Phytochemistry, vol. 91, pp. 187-197. https://doi.org/10.1016/j.phytochem.2013.02.018

TY - JOUR

T1 - Accurate mass-time tag library for LC/MS-based metabolite profiling of medicinal plants

AU - Cuthbertson, Daniel J.

AU - Johnson, Sean R.

AU - Piljac-Žegarac, Jasenka

AU - Kappel, Julia

AU - Schäfer, Sarah

AU - Wüst, Matthias

AU - Ketchum, Raymond E.B.

AU - Croteau, Rodney B.

AU - Marques, Joaquim V.

AU - Davin, Laurence B.

AU - Lewis, Norman G.

AU - Rolf, Megan

AU - Kutchan, Toni M.

AU - Soejarto, D. Doel

AU - Lange, B. Markus

N1 - Funding Information: This work was supported by the National Institutes of Health (award number 1RC2GM092561-01 ). The authors would like to thank Mr. Blake K. Herron for technical assistance with running mass spectrometric analyses and Ms. Amy Hetrick for technical assistance with obtaining and maintaining plants. The conceptual input from Drs. T. Sana and S. Fisher (Agilent Technologies, Inc.) is also greatly acknowledged.

PY - 2013

Y1 - 2013

N2 - 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.

AB - 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.

KW - AMT tag library

KW - Mass spectrometry

KW - Medicinal plant

KW - Metabolomics

KW - Natural product

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U2 - 10.1016/j.phytochem.2013.02.018

DO - 10.1016/j.phytochem.2013.02.018

M3 - Article

C2 - 23597491

AN - SCOPUS:84878942117

SN - 0031-9422

VL - 91

SP - 187

EP - 197

JO - Phytochemistry

JF - Phytochemistry

ER -

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

Abstract

Keywords

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