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view test-data/FU000001_all_col.tabular @ 2:d040e27b6225 draft

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planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
author tomnl
date Mon, 03 Jun 2019 11:20:55 -0400
parents c1b168770b68
children 5ee936e570a7
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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"