Mercurial > repos > tomnl > sirius_csifingerid
diff test-data/ML006801.tsv @ 4:901f09708f4b draft
planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit a454bea2ec8fe32927743233ba88fb42e62f6224
| author | tomnl |
|---|---|
| date | Wed, 31 Jul 2019 10:44:24 -0400 |
| parents | 520ac691f480 |
| children | 4f7f41ac1623 |
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--- a/test-data/ML006801.tsv Tue Jun 25 06:02:52 2019 -0400 +++ b/test-data/ML006801.tsv Wed Jul 31 10:44:24 2019 -0400 @@ -1,2 +1,2 @@ -name source experimentName confidence inchikey2D inchi molecularFormula rank score name smiles xlogp pubchemids links -L-thialysine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+ 1_tmpspec 0.0 GHSJKUNUIHUPDF InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) C5H12N2O2S 1 -7.0831442988613125 L-thialysine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+ C(CSCC(C(=O)O)N)N 20049;99558;6995002;12898158;25246097;54754416;57517225 HMDB:(33518);Natural Products:(UNPD166389);CHEBI:(497734);Plantcyc:(S-2-AMINOETHYL-L-CYSTEINE);Biocyc:(S-2-AMINOETHYL-L-CYSTEINE THIALYSINE) +name inchikey2D inchi molecularFormula rank score name smiles xlogp pubchemids links +L-thialysine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+ GHSJKUNUIHUPDF InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) C5H12N2O2S 1 -7.0831442988613125 L-thialysine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+ C(CSCC(C(=O)O)N)N 20049;99558;6995002;12898158;25246097;54754416;57517225 HMDB:(33518);Natural Products:(UNPD166389);CHEBI:(497734);Plantcyc:(S-2-AMINOETHYL-L-CYSTEINE);Biocyc:(S-2-AMINOETHYL-L-CYSTEINE THIALYSINE)