Mercurial > repos > recetox > matchms_remove_key
comparison test-data/remove_spectra/require_inchi_removed_spectra.msp @ 8:8c98b3cb320e draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
author | recetox |
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date | Thu, 30 May 2024 18:09:18 +0000 |
parents | |
children | 19367db5cf3c |
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7:0676c9aeaeac | 8:8c98b3cb320e |
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1 CASNO: 2000570-99-8 | |
2 ID: 2011 | |
3 COMMENT: SpectrumID: 1519953; Source: C4-1998-38-3; Class: Benzenoids; CASRN not real! | |
4 PARENT_MASS: 347.930801 | |
5 PUBCHEMID: 10970124 | |
6 NOMINAL_MASS: 348 | |
7 SMILES: nan | |
8 NUM PEAKS: 3 | |
9 292.0 999.0 | |
10 314.0 118.89 | |
11 348.0 734.24 | |
12 | |
13 FORMULA: C13H14O | |
14 CASNO: 2000130-22-2 | |
15 ID: 7198 | |
16 COMMENT: SpectrumID: 1752764; Source: A1-13-956/SMS7-13; DOI: 10.1021/ol1029996; QI: 383; Class: Benzene and substituted derivatives; CASRN not real! |RI:1588| | |
17 COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol | |
18 PARENT_MASS: 186.1044655 | |
19 RETENTION_INDEX: 1588.0 | |
20 PUBCHEMID: 130762197 | |
21 NOMINAL_MASS: 186 | |
22 INCHI: nan | |
23 NUM PEAKS: 20 | |
24 51.0 89.92 | |
25 63.0 89.92 | |
26 77.0 179.84 | |
27 88.0 39.96 | |
28 89.0 59.95 | |
29 91.0 49.95 | |
30 102.0 149.86 | |
31 113.0 49.95 | |
32 115.0 229.79 | |
33 127.0 139.87 | |
34 128.0 999.0 | |
35 129.0 199.82 | |
36 144.0 99.91 | |
37 155.0 119.89 | |
38 156.0 14.89 | |
39 157.0 1.1 | |
40 158.0 0.1 | |
41 186.0 39.96 | |
42 187.0 5.89 | |
43 188.0 0.5 | |
44 | |
45 IONMODE: negative | |
46 SPECTRUMTYPE: Centroid | |
47 COMPOUND_NAME: C001 | |
48 RETENTION_TIME: 38.74 | |
49 RETENTION_INDEX: None | |
50 NUM PEAKS: 16 | |
51 138.9121 10186226.0 | |
52 175.0641 26780143.0 | |
53 196.8658 21390430.0 | |
54 198.8647 21688594.0 | |
55 206.9034 26130980.0 | |
56 254.8252 23747536.0 | |
57 258.8237 15532799.0 | |
58 266.8652 9805546.0 | |
59 312.7841 10051801.0 | |
60 316.7777 10734168.0 | |
61 372.7383 19374863.0 | |
62 382.8218 12815572.0 | |
63 392.7685 10913351.0 | |
64 434.7287 9943329.0 | |
65 440.7322 10603010.0 | |
66 488.6825 12267966.0 | |
67 | |
68 SCANNUMBER: -1 | |
69 IONMODE: positive | |
70 SPECTRUMTYPE: Centroid | |
71 FORMULA: C20H12 | |
72 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N | |
73 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 | |
74 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
75 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
76 IONIZATION: EI+ | |
77 LICENSE: CC BY-NC | |
78 COMPOUND_NAME: Perylene | |
79 RETENTION_TIME: None | |
80 RETENTION_INDEX: 2886.9 | |
81 ADDUCT: [M]+ | |
82 COLLISION_ENERGY: 70eV | |
83 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
84 CHARGE: 1 | |
85 PARENT_MASS: 251.08595400000002 | |
86 PRECURSOR_MZ: 251.08540542009078 | |
87 NUM PEAKS: 3 | |
88 250.07765 0.3282529462971431 | |
89 252.09323 1.0 | |
90 253.09656 0.20573802940517583 | |
91 |