Mercurial > repos > recetox > matchms_formatter

comparison test-data/remove_spectra/require_inchikey.msp @ 28:8bd942dcf1ad draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
author recetox
date Thu, 30 May 2024 18:09:44 +0000
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27:402620029a7a 28:8bd942dcf1ad
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