Mercurial > repos > recetox > matchms_remove_key

comparison test-data/remove_spectra/require_precursor_mz.msp @ 12:10908b5bb7c8 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
author recetox
date Mon, 30 Jun 2025 12:57:48 +0000
parents 8c98b3cb320e
children
comparison
equal deleted inserted replaced
11:fbdb2ae524df 12:10908b5bb7c8
1 COMPOUND_NAME: Perylene
1 SCANNUMBER: -1 2 SCANNUMBER: -1
2 IONMODE: positive 3 IONMODE: positive
3 SPECTRUMTYPE: Centroid 4 SPECTRUMTYPE: Centroid
4 FORMULA: C20H12 5 FORMULA: C20H12
5 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N 6 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N
6 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 7 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2
7 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) 8 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS 9 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9 IONIZATION: EI+ 10 IONIZATION: EI+
10 LICENSE: CC BY-NC 11 LICENSE: CC BY-NC
11 COMPOUND_NAME: Perylene
12 RETENTION_TIME: None 12 RETENTION_TIME: None
13 RETENTION_INDEX: 2886.9 13 RETENTION_INDEX: 2886.9
14 ADDUCT: [M]+ 14 ADDUCT: [M]+
15 COLLISION_ENERGY: 70eV 15 COLLISION_ENERGY: 70eV
16 INSTRUMENT_TYPE: GC-EI-Orbitrap 16 INSTRUMENT_TYPE: GC-EI-Orbitrap
17 CHARGE: 1 17 CHARGE: 1
18 PARENT_MASS: 251.08595400000002 18 PARENT_MASS: 251.08595400000002
19 PRECURSOR_MZ: 251.08540542009078 19 PRECURSOR_MZ: 251.08540542009078
20 NUM PEAKS: 3 20 NUM PEAKS: 3
21 250.07765 0.3282529462971431 21 250.07765 0.3282529462971431
22 252.09323 1.0 22 252.09323 1.0
23 253.09656 0.20573802940517583 23 253.09656 0.20573802940517583
24 24