SE24:/DS1

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

Data Analysis Details Information

ID	DS1
Title	Data Analysis
Description	Data Analysis: The MS and MS/MS spectra were recorded using Hyster 3.0 (Bruker Daltonik GmbH), and the data were processed using DataAnalysis 4.0 (Bruker Daltonik GmbH). After noise reduction (<100000 counts), a list containing 4693 chromatographic ions was generated using the netCDF of the spectra with the appropriate software, which will be publicly available after reaching the final step. Peak picking was performed using the theoretical mass difference (1.99579 ± 0.001 Da) between 32S-monoisotopic ions and their 34S-substituted counterparts, narrowing the list to 67 S-monoisotopic ions. The elemental composition and theoretical ion patterns were calculated using SmartFormula and SmartFormula 3D with the following limiting conditions: < 1 ppm; C0-50H0-100N0-5O0-50S0-5; charge, 1. Data Upload: All data acquired by LC-FTICR-MS were uploaded at DROP Met in PRIMe (http://prime.psc.riken.jp/) and are freely available.
Comment_of_details