FlavonoidSearch: A system for comprehensive flavonoid annotation by mass spectrometry

Currently, in mass spectrometry-based metabolomics, limited reference mass spectra are available for flavonoid identification. In the present study, a database of probable mass fragments for 6,867 known flavonoids (FsDatabase) was manually constructed based on new structure- and fragmentation-relate...

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Autores principales: Akimoto, Nayumi, Ara, Takeshi, Nakajima, Daisuke, Suda, Kunihiro, Ikeda, Chiaki, Takahashi, Shingo, Muneto, Reiko, Yamada, Manabu, Suzuki, Hideyuki, Shibata, Daisuke, Sakurai, Nozomu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
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Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5430893/
https://www.ncbi.nlm.nih.gov/pubmed/28455528
http://dx.doi.org/10.1038/s41598-017-01390-3
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author Akimoto, Nayumi
Ara, Takeshi
Nakajima, Daisuke
Suda, Kunihiro
Ikeda, Chiaki
Takahashi, Shingo
Muneto, Reiko
Yamada, Manabu
Suzuki, Hideyuki
Shibata, Daisuke
Sakurai, Nozomu
author_facet Akimoto, Nayumi
Ara, Takeshi
Nakajima, Daisuke
Suda, Kunihiro
Ikeda, Chiaki
Takahashi, Shingo
Muneto, Reiko
Yamada, Manabu
Suzuki, Hideyuki
Shibata, Daisuke
Sakurai, Nozomu
author_sort Akimoto, Nayumi
collection PubMed
description Currently, in mass spectrometry-based metabolomics, limited reference mass spectra are available for flavonoid identification. In the present study, a database of probable mass fragments for 6,867 known flavonoids (FsDatabase) was manually constructed based on new structure- and fragmentation-related rules using new heuristics to overcome flavonoid complexity. We developed the FlavonoidSearch system for flavonoid annotation, which consists of the FsDatabase and a computational tool (FsTool) to automatically search the FsDatabase using the mass spectra of metabolite peaks as queries. This system showed the highest identification accuracy for the flavonoid aglycone when compared to existing tools and revealed accurate discrimination between the flavonoid aglycone and other compounds. Sixteen new flavonoids were found from parsley, and the diversity of the flavonoid aglycone among different fruits and vegetables was investigated.
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spelling pubmed-54308932017-05-16 FlavonoidSearch: A system for comprehensive flavonoid annotation by mass spectrometry Akimoto, Nayumi Ara, Takeshi Nakajima, Daisuke Suda, Kunihiro Ikeda, Chiaki Takahashi, Shingo Muneto, Reiko Yamada, Manabu Suzuki, Hideyuki Shibata, Daisuke Sakurai, Nozomu Sci Rep Article Currently, in mass spectrometry-based metabolomics, limited reference mass spectra are available for flavonoid identification. In the present study, a database of probable mass fragments for 6,867 known flavonoids (FsDatabase) was manually constructed based on new structure- and fragmentation-related rules using new heuristics to overcome flavonoid complexity. We developed the FlavonoidSearch system for flavonoid annotation, which consists of the FsDatabase and a computational tool (FsTool) to automatically search the FsDatabase using the mass spectra of metabolite peaks as queries. This system showed the highest identification accuracy for the flavonoid aglycone when compared to existing tools and revealed accurate discrimination between the flavonoid aglycone and other compounds. Sixteen new flavonoids were found from parsley, and the diversity of the flavonoid aglycone among different fruits and vegetables was investigated. Nature Publishing Group UK 2017-04-28 /pmc/articles/PMC5430893/ /pubmed/28455528 http://dx.doi.org/10.1038/s41598-017-01390-3 Text en © The Author(s) 2017 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Akimoto, Nayumi
Ara, Takeshi
Nakajima, Daisuke
Suda, Kunihiro
Ikeda, Chiaki
Takahashi, Shingo
Muneto, Reiko
Yamada, Manabu
Suzuki, Hideyuki
Shibata, Daisuke
Sakurai, Nozomu
FlavonoidSearch: A system for comprehensive flavonoid annotation by mass spectrometry
title FlavonoidSearch: A system for comprehensive flavonoid annotation by mass spectrometry
title_full FlavonoidSearch: A system for comprehensive flavonoid annotation by mass spectrometry
title_fullStr FlavonoidSearch: A system for comprehensive flavonoid annotation by mass spectrometry
title_full_unstemmed FlavonoidSearch: A system for comprehensive flavonoid annotation by mass spectrometry
title_short FlavonoidSearch: A system for comprehensive flavonoid annotation by mass spectrometry
title_sort flavonoidsearch: a system for comprehensive flavonoid annotation by mass spectrometry
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5430893/
https://www.ncbi.nlm.nih.gov/pubmed/28455528
http://dx.doi.org/10.1038/s41598-017-01390-3
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