SE130:/S1

Sample Set Information

ID	TSE14
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. OBJECTIVE: 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. METHODS: 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). RESULTS: 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. CONCLUSION: 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"

PubMed

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

Sample Information

ID	S1
Title	Red Onion
Organism - Scientific Name	Allium cepa L.
Organism - ID	NCBI taxonomy 4679
Compound - ID
Compound - Source
Preparation	Edible onions, green onions, and garlic were purchased in a supermarket in Tokyo, Japan. The samples were immediately frozen, lyophilized, and ground. Materials were stored at room temperature with silica gel until use.
Sample Preparation Details ID
Comment