Mercurial > repos > recetox > matchms_split

comparison test-data/filtering/derive_precursor_mz_out.msp @ 12:eba733715eaf 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 13:44:53 +0000
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11:1dcd8b0bd608 12:eba733715eaf
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