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annotate test-data/RP022611_all_col.tabular @ 0:fd5c0b39569a draft

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"planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
author computational-metabolomics
date Wed, 05 Feb 2020 12:30:06 -0500
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children f151ee133612
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fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
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1 polarity adduct massbank name cols num_peaks sample_name precursor_type precursor_mz ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values Identifier InChI InChIKey InChIKey1 InChIKey2 InChIKey3 MaximumTreeDepth MolecularFormula MonoisotopicMass Name NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score
fd5c0b39569a "planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit e20ce56f23d9fe30df64542ece2295d654ca142d"
computational-metabolomics
parents:
diff changeset
2 NEGATIVE [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- D-Glucose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- m/z int. rel.int. 5 1_metfrag_result [M-H]- 179.0561 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