SE61:/AM1

Sample Set Information

ID	SE61
Title	LC-MS analysis of parsley
Description	Comprehensive analysis of metabolites in parsley (Petroselium crispum, Paramount) was performed by several combination of sample preparation and analytical conditions. Parsley was hydroponically grown in a greenhouse (S11-S13) or a cultivation shelf (S21-S26) using control medium and stable isotope (15N or 34S)-containing medium.
Authors	Sakurai N, Suda K (Kazusa DNA Research Insitute)
Reference	Akimoto N, Ara T, Nakajima D, Suda K, Ikeda C, Takahashi S, Muneto R, Yamada M, Suzuki H, Shibata D and Sakurai N (2017) FlavonoidSearch: A system for comprehensive flavonoid annotation by mass spectrometry. Scientific Reports 7: 1243
Comment

A part of data is used in this article.

Annotation Method Details Information

ID	AM1
Title	Auto-annotation by MFSearcher
Description	The candidates of elemental compositions and isobaric metabolites were searched by MFSearcher webservice (http://webs2.kazusa.or.jp/mfsearcher/) using m/z, 13C/12C ratio, and adduct estimated for each peak. ExactMassDB-HR2 database was used for elemental composition prediction. Pep1000 database was used for peptide prediction. KNApSAcK, KEGG, LipidMAPS, metabolomics.jp, and HMDB were used as compound databases. In the following three sets of search, the later steps were omitted if any results were obtained in a step. Elemental compositions: (ExactMassDB-HR2) 1. m/z: 1 ppm, 13C/12C ratio: 5% 2. m/z: 1 ppm Peptides: (Pep1000) 1. m/z: 3 ppm, 13C/12C ratio: 5% 2. m/z: 3 ppm Compound databases: (KNApSAcK, KEGG, LipidMAPS, metabolomics.jp, and HMDB) 1. m/z: 1 ppm, 13C/12C ratio: 5% 2. m/z: 1 ppm 3. m/z: 5 ppm, 13C/12C ratio: 5% 4. m/z: 5 ppm The results were graded according to a) maximum number of records per compound database, b) number of unique elemental compositions found in the compound databases, and c) number of unique elemental compositions predicted with ExactMassDB-HR2 and Pep1000 database. [1] a: 1, b: 1, c: 1 [2] a: multiple, b: 1, c: 1 [3] a: no hit, b: no hit, c: 1 [4] a: 1, b: 1, c: multiple [5] a: multiple, b: 1, c: multiple [6] a: multiple, b: multiple, c: multiple [7] a: no hit, b: no hit, c: multiple [8] a: no hit, b: no hit, c: not predicted The one of the elemental compositions and compound names were represented with the grade.
Comment_of_details