SE24:/S1

Sample Set Information

ID	SE24
Title	Combination of Liquid Chromatography−Fourier Transform Ion Cyclotron Resonance-Mass Spectrometry with 13C‑Labeling for Chemical Assignment of Sulfur-Containing Metabolites in Onion Bulbs
Description	We provide a chemical assignment strategy for S-metabolites using 12C- and 13C-based MS and tandem mass spectrometry (MS/MS) spectra recorded by Fourier transform ion cyclotron resonance-mass spectrometry (FTICR-MS) coupled with liquid chromatography (LC) as a case study of the metabolite of onion bulbs. We performed comprehensive peak picking using the theoretical mass difference (1.99579 Da) between 32S-containing monoisotopic ions and their 34S-substituted counterparts for 67 S-containing monoisotopic ions. From these, we identified the specific elemental composition of 22 ions. Finally, we determined that six ions were derived from S-alk(en)ylcysteine sulfoxides and glutathione derivatives.
Authors	Ryo Nakabayashi, Yuji Sawada, Yutaka Yamada, Makoto Suzuki, Masami Yokota Hirai, Tetsuya Sakurai, and Kazuki Saito
Reference	Nakabayashi R et al. (2013) Analytical Chemistry 85: 1310-1315
Comment	The metadata is prepared by the Metabolonote administrator (Sakurai N).

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

The web resources and information related to the species used in this study are available at Plant Genome Database Japan (PGDBj).

The original paper at Analytical Chemistry

Sample Information

ID	S1
Title	Nonlabeled onion bulbs (12-week-old)
Organism - Scientific Name	Allium cepa
Organism - ID	NCBI taxonomy:4679
Compound - ID
Compound - Source
Preparation	Nonlabeled onion bulbs (sections) were purchased from SI Science (Japan). Onion plants were grown under 12CO2 (1.1 atom % 13C) in a growth chamber. The plants were grown for 12 weeks under controlled conditions: day/night cycle, 14/10 h; temperature, 23/15 C (day/night); relative humidity, 75%/85% (day/night); light, 600 umol/m2; and hydroponics nutrient solution, Hoagland type. After cutting 12-week-old bulbs into 1-cm squares, the samples were immediately frozen with liquid nitrogen and lyophilized at -55 C. The lyophilized materials were stored at room temperature with silica gel.
Sample Preparation Details ID
Comment