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Title Chemical Assignment of Structural Isomers of Sulfur-Containing Metabolites in Garlic by Liquid Chromatography−Fourier Transform Ion Cyclotron Resonance−Mass Spectrometry
Description BACKGROUND:

The chemical assignment of metabolites is crucial to understanding the relation between food composition and biological activity.

This study was designed to detect and chemically assign sulfur-containing metabolites by using LC-Fourier transform ion cyclotron resonance-mass spectrometry (FTICR-MS) in Allium plants.

Ultrahigh resolution (>250,000 full width at half-maximum) and mass accuracy (<1 mDa) by FTICR-MS allowed us to distinguish ions containing sulfur isotopes ((32)S and (34)S).

Putative 69 S-containing monoisotopic ions (S-ions) were extracted from the metabolome data of onion (Allium cepa), green onion (Allium fistulosum), and garlic (Allium sativum) on the basis of theoretical mass differences between (32)S-ions and their (34)S-substituted counterparts and on the natural abundance of (34)S. Eight S-ions were chemically assigned by using the reference data according to the guidelines of the Metabolomics Standards Initiative. Three ions detected in garlic were assigned as derived from the isomers γ-glutamyl-S-1-propenylcysteine and γ-glutamyl-S-2-propenylcysteine and as S-2-propenylmercaptoglutathione on the basis of differences in key product ions identified in reference tandem MS spectra.

The ability to discriminate between such geometric isomers will be extremely useful for the chemical assignment of unknown metabolites in MS-based metabolomics.

Authors Ryo Nakabayashi, Yuji Sawada, Morihiro Aoyagi, Yutaka Yamada, Masami Yokota Hirai, Tetsuya Sakurai, Takahiro Kamoi, Daryl D Rowan, Kazuki Saito
Reference Nakabayashi et al. (2016) The Journal of Nutrition.13:397S–402S

doi: 10.3945/jn.114.202317.

Comment The raw files were converted to netCDF files and stored in DROP Met as "Metabolome data in Allium plants and MS/MS spectra of S-containing compounds"

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The raw data files are available at DROP Met web site in PRIMe database of RIKEN.

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