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comparison test-data/remove_spectra/require_inchi_removed_spectra.msp @ 18:081390a8e739 draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
author recetox
date Mon, 30 Jun 2025 12:58:54 +0000
parents 7c5b86026e57
children
comparison
equal deleted inserted replaced
17:a5d41764722d 18:081390a8e739
5 PUBCHEMID: 10970124 5 PUBCHEMID: 10970124
6 NOMINAL_MASS: 348 6 NOMINAL_MASS: 348
7 RETENTION_INDEX: 0.0 7 RETENTION_INDEX: 0.0
8 SMILES: nan 8 SMILES: nan
9 NUM PEAKS: 3 9 NUM PEAKS: 3
10 292.0 999.0 10 292.0 999.0
11 314.0 118.89 11 314.0 118.89
12 348.0 734.24 12 348.0 734.24
13 13
14 COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
14 FORMULA: C13H14O 15 FORMULA: C13H14O
15 CASNO: 2000130-22-2 16 CASNO: 2000130-22-2
16 ID: 7198 17 ID: 7198
17 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| 18 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|
18 COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
19 PARENT_MASS: 186.1044655 19 PARENT_MASS: 186.1044655
20 RETENTION_INDEX: 1588.0 20 RETENTION_INDEX: 1588.0
21 PUBCHEMID: 130762197 21 PUBCHEMID: 130762197
22 NOMINAL_MASS: 186 22 NOMINAL_MASS: 186
23 INCHI: nan 23 INCHI: nan
24 NUM PEAKS: 20 24 NUM PEAKS: 20
25 51.0 89.92 25 51.0 89.92
26 63.0 89.92 26 63.0 89.92
27 77.0 179.84 27 77.0 179.84
28 88.0 39.96 28 88.0 39.96
29 89.0 59.95 29 89.0 59.95
30 91.0 49.95 30 91.0 49.95
31 102.0 149.86 31 102.0 149.86
32 113.0 49.95 32 113.0 49.95
33 115.0 229.79 33 115.0 229.79
34 127.0 139.87 34 127.0 139.87
35 128.0 999.0 35 128.0 999.0
36 129.0 199.82 36 129.0 199.82
37 144.0 99.91 37 144.0 99.91
38 155.0 119.89 38 155.0 119.89
39 156.0 14.89 39 156.0 14.89
40 157.0 1.1 40 157.0 1.1
41 158.0 0.1 41 158.0 0.1
42 186.0 39.96 42 186.0 39.96
43 187.0 5.89 43 187.0 5.89
44 188.0 0.5 44 188.0 0.5
45 45
46 COMPOUND_NAME: C001
46 IONMODE: negative 47 IONMODE: negative
47 SPECTRUMTYPE: Centroid 48 SPECTRUMTYPE: Centroid
48 COMPOUND_NAME: C001
49 RETENTION_TIME: 38.74 49 RETENTION_TIME: 38.74
50 RETENTION_INDEX: None 50 RETENTION_INDEX: None
51 NUM PEAKS: 16 51 NUM PEAKS: 16
52 138.9121 10186226.0 52 138.9121 10186226.0
53 175.0641 26780143.0 53 175.0641 26780143.0
54 196.8658 21390430.0 54 196.8658 21390430.0
55 198.8647 21688594.0 55 198.8647 21688594.0
56 206.9034 26130980.0 56 206.9034 26130980.0
57 254.8252 23747536.0 57 254.8252 23747536.0
58 258.8237 15532799.0 58 258.8237 15532799.0
59 266.8652 9805546.0 59 266.8652 9805546.0
60 312.7841 10051801.0 60 312.7841 10051801.0
61 316.7777 10734168.0 61 316.7777 10734168.0
62 372.7383 19374863.0 62 372.7383 19374863.0
63 382.8218 12815572.0 63 382.8218 12815572.0
64 392.7685 10913351.0 64 392.7685 10913351.0
65 434.7287 9943329.0 65 434.7287 9943329.0
66 440.7322 10603010.0 66 440.7322 10603010.0
67 488.6825 12267966.0 67 488.6825 12267966.0
68 68
69 COMPOUND_NAME: Perylene
69 SCANNUMBER: -1 70 SCANNUMBER: -1
70 IONMODE: positive 71 IONMODE: positive
71 SPECTRUMTYPE: Centroid 72 SPECTRUMTYPE: Centroid
72 FORMULA: C20H12 73 FORMULA: C20H12
73 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N 74 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N
74 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 75 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2
75 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) 76 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
76 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS 77 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
77 IONIZATION: EI+ 78 IONIZATION: EI+
78 LICENSE: CC BY-NC 79 LICENSE: CC BY-NC
79 COMPOUND_NAME: Perylene
80 RETENTION_TIME: None 80 RETENTION_TIME: None
81 RETENTION_INDEX: 2886.9 81 RETENTION_INDEX: 2886.9
82 ADDUCT: [M]+ 82 ADDUCT: [M]+
83 COLLISION_ENERGY: 70eV 83 COLLISION_ENERGY: 70eV
84 INSTRUMENT_TYPE: GC-EI-Orbitrap 84 INSTRUMENT_TYPE: GC-EI-Orbitrap
85 CHARGE: 1 85 CHARGE: 1
86 PARENT_MASS: 251.08595400000002 86 PARENT_MASS: 251.08595400000002
87 PRECURSOR_MZ: 251.08540542009078 87 PRECURSOR_MZ: 251.08540542009078
88 NUM PEAKS: 3 88 NUM PEAKS: 3
89 250.07765 0.3282529462971431 89 250.07765 0.3282529462971431
90 252.09323 1.0 90 252.09323 1.0
91 253.09656 0.20573802940517583 91 253.09656 0.20573802940517583
92 92