Mercurial > repos > recetox > riassigner
comparison test-data/nist_ei_ms_2mols_output.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 |
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| 3:8c5e65adf694 | 4:79818ce5a8bf |
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| 1 FORMULA: H2O | |
| 2 CASNO: 7732185 | |
| 3 ID: 9 | |
| 4 COMMENT: SemiStdNP=317 StdNP=323/4/2 StdPolar=1053/14/2 ; NIST MS# 7, Seq# M67 | |
| 5 SMILES: O | |
| 6 COMPOUND_NAME: Water | |
| 7 NOMINAL_MASS: 18 | |
| 8 INCHI: InChI=1S/H2O/h1H2 | |
| 9 RETENTION_INDEX: 317 | |
| 10 NUM PEAKS: 5 | |
| 11 16.0 8.99 | |
| 12 17.0 211.81 | |
| 13 18.0 999.0 | |
| 14 19.0 5.0 | |
| 15 20.0 3.0 | |
| 16 | |
| 17 FORMULA: CH4O | |
| 18 CASNO: 67561 | |
| 19 ID: 32 | |
| 20 COMMENT: SemiStdNP=354/16/10 StdNP=379/7/34 StdPolar=903/8/35 ; NIST MS# 229809, Seq# M1806 | |
| 21 SMILES: CO | |
| 22 COMPOUND_NAME: Methyl Alcohol | |
| 23 NOMINAL_MASS: 32 | |
| 24 INCHI: InChI=1S/CH4O/c1-2/h2H,1H3 | |
| 25 RETENTION_INDEX: 354 | |
| 26 NUM PEAKS: 16 | |
| 27 2.0 3.0 | |
| 28 12.0 2.0 | |
| 29 13.0 5.99 | |
| 30 14.0 15.99 | |
| 31 15.0 122.89 | |
| 32 16.0 1.0 | |
| 33 17.0 3.0 | |
| 34 18.0 6.99 | |
| 35 19.0 1.0 | |
| 36 28.0 44.96 | |
| 37 29.0 444.6 | |
| 38 30.0 63.94 | |
| 39 31.0 999.0 | |
| 40 32.0 742.33 | |
| 41 33.0 10.99 | |
| 42 34.0 1.0 | |
| 43 |