Mercurial > repos > computational-metabolomics > mspurity_spectralmatching

comparison test-data/combineAnnotations_input_metfrag.tsv @ 0:5ff9d40c7a42 draft

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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
author computational-metabolomics
date Wed, 27 Nov 2019 12:31:31 -0500
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-1:000000000000 0:5ff9d40c7a42
1 grpid adduct CompoundName ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values Identifier InChI InChIKey InChIKey1 InChIKey2 InChIKey3 MaximumTreeDepth MolecularFormula MonoisotopicMass Name NoExplPeaks NumberPeaksUsed SMILES Score
2 12 [M+H]+ NA NA 0 NA HMDB0060427 InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 MWFMGBPGAXYFAR-UHFFFAOYSA-N MWFMGBPGAXYFAR UHFFFAOYSA N 2 C4H7NO 85.05276385 Acetone cyanohydrin 0 3 CC(C)(O)C#N 0
3 12 [M+H]+ NA NA 0 NA HMDB0002039 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) HNJBEVLQSNELDL-UHFFFAOYSA-N HNJBEVLQSNELDL UHFFFAOYSA N 2 C4H7NO 85.05276385 2-Pyrrolidinone 0 3 O=C1CCCN1 0
4 12 [M+H]+ NA NA 0 NA HMDB0000123 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) DHMQDGOQFOQNFH-UHFFFAOYSA-N DHMQDGOQFOQNFH UHFFFAOYSA N 2 C2H5NO2 75.03202841 Glycine 0 2 NCC(O)=O 0
5 12 [M+H]+ NA NA 0 NA HMDB0014691 InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4) RRUDCFGSUDOHDG-UHFFFAOYSA-N RRUDCFGSUDOHDG UHFFFAOYSA N 2 C2H5NO2 75.03202841 Acetohydroxamic Acid 0 2 CC(=O)NO 0
6 12 [M+H]+ NA NA 0 NA HMDB0031239 InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3 QQZWEECEMNQSTG-UHFFFAOYSA-N QQZWEECEMNQSTG UHFFFAOYSA N 2 C2H5NO2 75.03202841 Ethyl nitrite 0 2 CCON=O 0
7 12 [M+H]+ 61.0115776062012_88.7;62.9908828735352_67.4;63.9986190795898_999.0 61.0115776062012:[C2H6S-H]+;62.9908828735352:[CH3OS]+;63.9986190795898:[CH3OS]+H+ 273.219394706017 622.0;272.0;272.0 HMDB0002151 InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N IAZDPXIOMUYVGZ UHFFFAOYSA N 2 C2H6OS 78.0139355 Dimethyl sulfoxide 3 8 CS(C)=O 0.8
8 12 [M+H]+ test ONIBWKKTOPOVIA-UHFFFAOYSA-N ONIBWKKTOPOVIA UHFFFAOYSA N TEST 0.9