Mercurial > repos > computational-metabolomics > metfrag
diff test-data/RP022611.tabular @ 2:f151ee133612 draft default tip
"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit b337c6296968848e3214f4b51df3d86776f84b6a"
| author | computational-metabolomics |
|---|---|
| date | Tue, 14 Jul 2020 07:41:53 -0400 |
| parents | fd5c0b39569a |
| children |
line wrap: on
line diff
--- a/test-data/RP022611.tabular Thu Mar 19 06:04:18 2020 -0400 +++ b/test-data/RP022611.tabular Tue Jul 14 07:41:53 2020 -0400 @@ -1,2 +1,2 @@ adduct name sample_name ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values Identifier InChI InChIKey InChIKey1 InChIKey2 InChIKey3 MaximumTreeDepth MolecularFormula MonoisotopicMass Name NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score -[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313766 696.0;1156.0;696.0;1156.0 5793 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-GASJEMHNSA-N WQZGKKKJIJFFOK GASJEMHNSA N 2 C6H12O6 180.0633881 D-Glucose 4 5 2.8456682842407846 C(C1C(C(C(C(O1)O)O)O)O)O 2.0 +[M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 1_metfrag_result 59.0138_715.8;71.014_679.7;89.0251_999.0;101.0234_103.0 59.0138:[C2H4O2]-H-;71.014:[C3H5O2-H]-H-;89.0251:[C3H6O3]-H-;101.0234:[C4H7O3-H]-H- 105.84456906313768 696.0;1156.0;696.0;1156.0 5793 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-GASJEMHNSA-N WQZGKKKJIJFFOK GASJEMHNSA N 2 C6H12O6 180.0633881 D-Glucose 4 5 2.8456682842407846 C(C1C(C(C(C(O1)O)O)O)O)O 2.0