Mercurial > repos > recetox > matchms_filtering

comparison test-data/add_key/add_key_test2.msp @ 15:6161895506ff 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 10:36:26 +0000
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14:da15e8ea3b28 15:6161895506ff
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