Mercurial > repos > tomnl > sirius_csifingerid

annotate test-data/ML006801.tsv @ 8:4f7f41ac1623 draft default tip

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"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3aeab1e21bcdecb5bbc25474d837ebac5624715a"
author tomnl
date Fri, 04 Oct 2019 07:24:44 -0400
parents 901f09708f4b
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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4
901f09708f4b planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit a454bea2ec8fe32927743233ba88fb42e62f6224
tomnl
parents: 3
diff changeset
1 name inchikey2D inchi molecularFormula rank score name smiles xlogp pubchemids links
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4f7f41ac1623 "planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 3aeab1e21bcdecb5bbc25474d837ebac5624715a"
tomnl
parents: 4
diff changeset
2 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 -7.08314 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)