Mercurial > repos > recetox > matchms_split
comparison test-data/add_key/add_key_test2.msp @ 14:114617e6ad33 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
| author | recetox |
|---|---|
| date | Mon, 05 Feb 2024 10:35:49 +0000 |
| parents | |
| children |
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| 13:fc1bc38ede0b | 14:114617e6ad33 |
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| 1 SCANNUMBER: -1 | |
| 2 IONMODE: positive | |
| 3 SPECTRUMTYPE: Centroid | |
| 4 FORMULA: C20H12 | |
| 5 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N | |
| 6 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 | |
| 7 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
| 8 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
| 9 IONIZATION: EI+ | |
| 10 LICENSE: CC BY-NC | |
| 11 COMPOUND_NAME: Perylene | |
| 12 RETENTION_TIME: None | |
| 13 RETENTION_INDEX: 2886.9 | |
| 14 COLLISION_ENERGY: 70eV | |
| 15 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
| 16 CHARGE: 1 | |
| 17 PARENT_MASS: 251.08595400000002 | |
| 18 NUM PEAKS: 3 | |
| 19 250.07765 0.3282529462971431 | |
| 20 252.09323 1.0 | |
| 21 253.09656 0.20573802940517583 | |
| 22 | |
| 23 SCANNUMBER: -1 | |
| 24 IONMODE: positive | |
| 25 SPECTRUMTYPE: Centroid | |
| 26 FORMULA: C14H10 | |
| 27 INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N | |
| 28 SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 | |
| 29 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
| 30 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
| 31 IONIZATION: EI+ | |
| 32 LICENSE: CC BY-NC | |
| 33 COMPOUND_NAME: Phenanthrene | |
| 34 RETENTION_TIME: None | |
| 35 RETENTION_INDEX: 1832.9 | |
| 36 COLLISION_ENERGY: 70eV | |
| 37 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
| 38 CHARGE: 1 | |
| 39 PARENT_MASS: 177.070224 | |
| 40 NUM PEAKS: 5 | |
| 41 152.0619 0.1657993569424221 | |
| 42 176.062 0.24558560966311757 | |
| 43 177.06982 0.12764433529926775 | |
| 44 178.0775 1.0 | |
| 45 179.08078 0.16394988149600653 | |
| 46 |