Mercurial > repos > recetox > riassigner
view test-data/nist_ei_ms_2mols_input.msp @ 5:4abc4359b978 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 4b8a43b863ff8a0ff1d5a08e516068853adf358d
author | recetox |
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date | Tue, 16 Apr 2024 11:30:33 +0000 |
parents | 79818ce5a8bf |
children |
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NAME: Water FORMULA: H2O MW: 18 CASNO: 7732185 ID: 9 COMMENT: SemiStdNP=317 StdNP=323/4/2 StdPolar=1053/14/2 ; NIST MS# 7, Seq# M67 NUM PEAKS: 5 STDINCHI: InChI=1S/H2O/h1H2 SMILES: O 16.0 8.99 17.0 211.81 18.0 999.0 19.0 5.0 20.0 3.0 NAME: Methyl Alcohol FORMULA: CH4O MW: 32 CASNO: 67561 ID: 32 COMMENT: SemiStdNP=354/16/10 StdNP=379/7/34 StdPolar=903/8/35 ; NIST MS# 229809, Seq# M1806 NUM PEAKS: 16 STDINCHI: InChI=1S/CH4O/c1-2/h2H,1H3 SMILES: CO 2.0 3.0 12.0 2.0 13.0 5.99 14.0 15.99 15.0 122.89 16.0 1.0 17.0 3.0 18.0 6.99 19.0 1.0 28.0 44.96 29.0 444.6 30.0 63.94 31.0 999.0 32.0 742.33 33.0 10.99 34.0 1.0