Mercurial > repos > recetox > matchms_formatter

comparison test-data/filtering/derive_precursor_mz.msp @ 21:23d4bc72c505 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
author recetox
date Thu, 14 Dec 2023 13:42:45 +0000
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20:d888a64f7c2a 21:23d4bc72c505
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 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 ADDUCT: [M]+
38 COLLISION_ENERGY: 70eV
39 INSTRUMENT_TYPE: GC-EI-Orbitrap
40 CHARGE: 1
41 PARENT_MASS: 177.070224
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