Mercurial > repos > recetox > matchms_remove_key

comparison test-data/add_key/add_key_test2_out.msp @ 3:358a151ab81e draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author recetox
date Mon, 05 Feb 2024 10:41:13 +0000
parents
children 8a8a58be3929
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2:0a64e2bcce96 3:358a151ab81e
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 ADDUCT: [M]+
19 NUM PEAKS: 3
20 250.07765 0.3282529462971431
21 252.09323 1.0
22 253.09656 0.20573802940517583
23
24 SCANNUMBER: -1
25 IONMODE: positive
26 SPECTRUMTYPE: Centroid
27 FORMULA: C14H10
28 INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N
29 SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2
30 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
31 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
32 IONIZATION: EI+
33 LICENSE: CC BY-NC
34 COMPOUND_NAME: Phenanthrene
35 RETENTION_TIME: None
36 RETENTION_INDEX: 1832.9
37 COLLISION_ENERGY: 70eV
38 INSTRUMENT_TYPE: GC-EI-Orbitrap
39 CHARGE: 1
40 PARENT_MASS: 177.070224
41 ADDUCT: [M]+
42 NUM PEAKS: 5
43 152.0619 0.1657993569424221
44 176.062 0.24558560966311757
45 177.06982 0.12764433529926775
46 178.0775 1.0
47 179.08078 0.16394988149600653
48