SE61:/AM1

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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
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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.

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