Mercurial > repos > recetox > matchms_formatter
comparison test-data/filtering/derive_precursor_mz_out.msp @ 21:23d4bc72c505 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
author | recetox |
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date | Thu, 14 Dec 2023 13:42:45 +0000 |
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20:d888a64f7c2a | 21:23d4bc72c505 |
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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 | |
25 SCANNUMBER: -1 | |
26 IONMODE: positive | |
27 SPECTRUMTYPE: Centroid | |
28 FORMULA: C14H10 | |
29 INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N | |
30 SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 | |
31 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
32 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
33 IONIZATION: EI+ | |
34 LICENSE: CC BY-NC | |
35 COMPOUND_NAME: Phenanthrene | |
36 RETENTION_TIME: None | |
37 RETENTION_INDEX: 1832.9 | |
38 ADDUCT: [M]+ | |
39 COLLISION_ENERGY: 70eV | |
40 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
41 CHARGE: 1 | |
42 PARENT_MASS: 177.070224 | |
43 PRECURSOR_MZ: 177.06967542009076 | |
44 NUM PEAKS: 5 | |
45 152.0619 0.1657993569424221 | |
46 176.062 0.24558560966311757 | |
47 177.06982 0.12764433529926775 | |
48 178.0775 1.0 | |
49 179.08078 0.16394988149600653 | |
50 |