Mercurial > repos > recetox > riassigner
comparison test-data/nist_ei_ms_2mols_input.msp @ 4:79818ce5a8bf draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit de7fd0986bce8d42bc7e63f9e4caf3c23862e497
| author | recetox |
|---|---|
| date | Thu, 22 Feb 2024 10:40:24 +0000 |
| parents | |
| children |
comparison
equal
deleted
inserted
replaced
| 3:8c5e65adf694 | 4:79818ce5a8bf |
|---|---|
| 1 NAME: Water | |
| 2 FORMULA: H2O | |
| 3 MW: 18 | |
| 4 CASNO: 7732185 | |
| 5 ID: 9 | |
| 6 COMMENT: SemiStdNP=317 StdNP=323/4/2 StdPolar=1053/14/2 ; NIST MS# 7, Seq# M67 | |
| 7 NUM PEAKS: 5 | |
| 8 STDINCHI: InChI=1S/H2O/h1H2 | |
| 9 SMILES: O | |
| 10 16.0 8.99 | |
| 11 17.0 211.81 | |
| 12 18.0 999.0 | |
| 13 19.0 5.0 | |
| 14 20.0 3.0 | |
| 15 | |
| 16 NAME: Methyl Alcohol | |
| 17 FORMULA: CH4O | |
| 18 MW: 32 | |
| 19 CASNO: 67561 | |
| 20 ID: 32 | |
| 21 COMMENT: SemiStdNP=354/16/10 StdNP=379/7/34 StdPolar=903/8/35 ; NIST MS# 229809, Seq# M1806 | |
| 22 NUM PEAKS: 16 | |
| 23 STDINCHI: InChI=1S/CH4O/c1-2/h2H,1H3 | |
| 24 SMILES: CO | |
| 25 2.0 3.0 | |
| 26 12.0 2.0 | |
| 27 13.0 5.99 | |
| 28 14.0 15.99 | |
| 29 15.0 122.89 | |
| 30 16.0 1.0 | |
| 31 17.0 3.0 | |
| 32 18.0 6.99 | |
| 33 19.0 1.0 | |
| 34 28.0 44.96 | |
| 35 29.0 444.6 | |
| 36 30.0 63.94 | |
| 37 31.0 999.0 | |
| 38 32.0 742.33 | |
| 39 33.0 10.99 | |
| 40 34.0 1.0 |