| AM Description
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The candidates of elemental compositions a … 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. und names were represented with the grade.
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