Mercurial > repos > tomnl > metfrag
view test-data/FU000001_all_col.tabular @ 3:5ee936e570a7 draft
planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 5b5d5fdc81a1756000dc25d4aa672fec1ece732a
| author | tomnl |
|---|---|
| date | Tue, 25 Jun 2019 06:02:26 -0400 |
| parents | c1b168770b68 |
| children |
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polarity 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 POSITIVE 3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide m/z int. rel.int. 8 1_metfrag_result [M+H]+ 695.00 532.0_177.2 532.0:[C24H15F3INO2-H]+ 38.995370004926606 786.0 11629016_duplicate InChI=1S/C29H21ClF3IN2O5/c1-15-24(25(37)20-9-7-18(30)11-22(20)34)21-10-8-19(40-29(31,32)33)12-23(21)36(15)14-17-5-3-16(4-6-17)13-28(2)26(38)35-27(39)41-28/h3-12H,13-14H2,1-2H3,(H,35,38,39)/t28-/m1/s1 UGAKGYFHYQHBSZ-MUUNZHRXSA-N UGAKGYFHYQHBSZ MUUNZHRXSA N 2 C29H21ClF3IN2O5 696.014 Example_duplicate 1 5 1.2381158666875687 CC1=C(C2=C(N1CC3=CC=C(C=C3)C[C@@]4(C(=O)NC(=O)O4)C)C=C(C=C2)OC(F)(F)F)C(=O)C5=C(C=C(C=C5)Cl)I 2.0 POSITIVE 3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide 3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide m/z int. rel.int. 8 1_metfrag_result [M+H]+ 695.00 532.0_177.2 532.0:[C24H15F3INO2-H]+ 38.995370004926606 786.0 11629016 InChI=1S/C29H21ClF3IN2O5/c1-15-24(25(37)20-9-7-18(30)11-22(20)34)21-10-8-19(40-29(31,32)33)12-23(21)36(15)14-17-5-3-16(4-6-17)13-28(2)26(38)35-27(39)41-28/h3-12H,13-14H2,1-2H3,(H,35,38,39)/t28-/m1/s1 UGAKGYFHYQHBSZ-MUUNZHRXSA-N UGAKGYFHYQHBSZ MUUNZHRXSA N 2 C29H21ClF3IN2O5 696.014 Example 1 1 5 1.2381158666875687 CC1=C(C2=C(N1CC3=CC=C(C=C3)C[C@@]4(C(=O)NC(=O)O4)C)C=C(C=C2)OC(F)(F)F)C(=O)C5=C(C=C(C=C5)Cl)I 2.0