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Sample Set Information

Title LC-MS analysis of 15 vegetables and fruits
Description This study is aimed to a comprehensive annotation of metabolites in major vegetables and fruits produced in Japan.
Authors Sakurai N 1, Suda K 1, and Takahashi S 2 (1 Kazusa DNA Research Institute, 2 KAGOME CO. LTD.)
Reference Akimoto N, Ara T, Nakajima D, Suda K, Ikeda C, Takahashi S, Muneto R, Yamada M, Suzuki H, Shibata D, Sakurai N (2017) FlavonoidSearch: A system for comprehensive flavonoid annotation by mass spectrometry. Scientific Reports 7: 1243

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Data Analysis Details Information

Title For auto-annotation by FlavonoidSearch
Description The raw data generated by Xcalibur software were converted to mzXML format using MSConvert function of ProteoWizard software ver.3.0.6447. Metabolite peaks were detected by PowerGet software which is slightly modified from the original to enable batch processing.

The MS2 and MS3 spectra obtained within the full width at half maximum height of the peaks that eluted in a range from 15 to 90 min and annotated as protonated adduct were extracted from the mzXML file using an in-house Java program and used for FlavonoidSearch Tool (FsTool) ver.0.1.10. Tool (FsTool) ver.0.1.10. The mass tolerances of FsTool for precursor ion detected in IT-MS2 scan and fragment ions in IT-MS3 scan were set to 0.2 Da and 0.2 Da, respectively.

The MS3 spectra were searched by FlavonoidSearch tool (FsTool) and the results of the peaks with the Jaccard score > 0.3 were exported to text files in TogoMD format.


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