SE24:/S1/M1
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.
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 |
Analytical Method Information
| ID | M1 |
|---|---|
| Title | LC-FTICR-MS, ESI Positive analysis |
| Method Details ID | MS1 |
| Sample Amount | 20 ug dry weight |
| Comment | The amount of the sample contained in the 1 uL liquid sample injected to the LC. |
Analytical Method Details Information
| ID | MS1 |
|---|---|
| Title | LC-FTICR-MS Analysis (Positive) |
| Instrument | LC, Agilent 1200 series (Agilent); MS, Solarix 7.0T (Bruker Daltonics) |
| Instrument Type | LC-FTICR-MS |
| Ionization | ESI |
| Ion Mode | Positive |
| Description | Extraction of Metabolites:
The freeze-dried samples were extracted with 50 uL of 80% MeOH containing 2.5 uM lidocaine per mg dry weight using a mixer mill (MM300, Retsch) with zirconia beads for 10 min at 20 Hz and 4C. After centrifugation for 10 min, the supernatant was filtered using and HLB uElution plate (Waters).
A liquid sample (1 uL) was analyzed using LC-FTICR-MS (LC, Agilent 1200 series; MS, Bruker Daltonics solarix 7.0 T). Analytical conditions were as follows. LC: column, Xselect CSH C18 (3.5 um, 2.1 mm x 150 mm, Waters); solvent system, solvent A (water with 0.1% formic acid) and solvent B (acetonitrile with 0.1% formic acid); gradient program, 99.5% A/0.5% B at 0 min, 0.5% A/99.5% B at 30.0 min, 0.5% A/99.5% B at 45.min, 99.5% A/0.5% B at 45.1 min, and 99.5% A/0.5% B at 60.0 min; flow rate, 0.3 mL/min; column temperature, 35 C; wavelength, 200-600 nm; MS detection (resolution 260000 at m/z 400); polarity, positive; calibrant, low concentration TuningMix (Agilent); lock mass target, diethylhexylphthalate (C24H38O4, [M+H]+ m/z 391.28429); MS/MS detection (resolution 35000 at m/z 400). |
| Comment_of_details |
