Mercurial > repos > recetox > matchms_spectral_similarity
comparison test-data/remove_spectra/require_precursor_mz.msp @ 15:ee35dcec350a draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
author | recetox |
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date | Thu, 30 May 2024 18:12:09 +0000 |
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14:5fae85d4a69a | 15:ee35dcec350a |
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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 ADDUCT: [M]+ | |
15 COLLISION_ENERGY: 70eV | |
16 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
17 CHARGE: 1 | |
18 PARENT_MASS: 251.08595400000002 | |
19 PRECURSOR_MZ: 251.08540542009078 | |
20 NUM PEAKS: 3 | |
21 250.07765 0.3282529462971431 | |
22 252.09323 1.0 | |
23 253.09656 0.20573802940517583 | |
24 |