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comparison test-data/remove_spectra/require_compound_name.msp @ 25:131baa30af82 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 13:01:47 +0000
parents 9c12114c7aee
children
comparison
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24:f04b378325e5 25:131baa30af82
1 COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
1 FORMULA: C13H14O 2 FORMULA: C13H14O
2 CASNO: 2000130-22-2 3 CASNO: 2000130-22-2
3 ID: 7198 4 ID: 7198
4 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| 5 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|
5 COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
6 PARENT_MASS: 186.1044655 6 PARENT_MASS: 186.1044655
7 RETENTION_INDEX: 1588.0 7 RETENTION_INDEX: 1588.0
8 PUBCHEMID: 130762197 8 PUBCHEMID: 130762197
9 NOMINAL_MASS: 186 9 NOMINAL_MASS: 186
10 INCHI: nan 10 INCHI: nan
11 NUM PEAKS: 20 11 NUM PEAKS: 20
12 51.0 89.92 12 51.0 89.92
13 63.0 89.92 13 63.0 89.92
14 77.0 179.84 14 77.0 179.84
15 88.0 39.96 15 88.0 39.96
16 89.0 59.95 16 89.0 59.95
17 91.0 49.95 17 91.0 49.95
18 102.0 149.86 18 102.0 149.86
19 113.0 49.95 19 113.0 49.95
20 115.0 229.79 20 115.0 229.79
21 127.0 139.87 21 127.0 139.87
22 128.0 999.0 22 128.0 999.0
23 129.0 199.82 23 129.0 199.82
24 144.0 99.91 24 144.0 99.91
25 155.0 119.89 25 155.0 119.89
26 156.0 14.89 26 156.0 14.89
27 157.0 1.1 27 157.0 1.1
28 158.0 0.1 28 158.0 0.1
29 186.0 39.96 29 186.0 39.96
30 187.0 5.89 30 187.0 5.89
31 188.0 0.5 31 188.0 0.5
32 32
33 COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate
33 FORMULA: C34H54O4 34 FORMULA: C34H54O4
34 CASNO: 2000774-54-3 35 CASNO: 2000774-54-3
35 ID: 36905 36 ID: 36905
36 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353| 37 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353|
37 COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate
38 PARENT_MASS: 526.40221 38 PARENT_MASS: 526.40221
39 RETENTION_INDEX: 3353.0 39 RETENTION_INDEX: 3353.0
40 PUBCHEMID: 236415 40 PUBCHEMID: 236415
41 NOMINAL_MASS: 526 41 NOMINAL_MASS: 526
42 INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1 42 INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1
43 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 43 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
44 NUM PEAKS: 14 44 NUM PEAKS: 14
45 189.0 419.62 45 189.0 419.62
46 203.0 249.77 46 203.0 249.77
47 216.0 149.86 47 216.0 149.86
48 262.0 79.93 48 262.0 79.93
49 276.0 49.95 49 276.0 49.95
50 393.0 149.86 50 393.0 149.86
51 423.0 219.8 51 423.0 219.8
52 453.0 179.84 52 453.0 179.84
53 466.0 999.0 53 466.0 999.0
54 526.0 179.84 54 526.0 179.84
55 527.0 68.94 55 527.0 68.94
56 528.0 14.29 56 528.0 14.29
57 529.0 2.1 57 529.0 2.1
58 530.0 0.2 58 530.0 0.2
59 59
60 COMPOUND_NAME: C001
60 IONMODE: negative 61 IONMODE: negative
61 SPECTRUMTYPE: Centroid 62 SPECTRUMTYPE: Centroid
62 COMPOUND_NAME: C001
63 RETENTION_TIME: 38.74 63 RETENTION_TIME: 38.74
64 RETENTION_INDEX: None 64 RETENTION_INDEX: None
65 NUM PEAKS: 16 65 NUM PEAKS: 16
66 138.9121 10186226.0 66 138.9121 10186226.0
67 175.0641 26780143.0 67 175.0641 26780143.0
68 196.8658 21390430.0 68 196.8658 21390430.0
69 198.8647 21688594.0 69 198.8647 21688594.0
70 206.9034 26130980.0 70 206.9034 26130980.0
71 254.8252 23747536.0 71 254.8252 23747536.0
72 258.8237 15532799.0 72 258.8237 15532799.0
73 266.8652 9805546.0 73 266.8652 9805546.0
74 312.7841 10051801.0 74 312.7841 10051801.0
75 316.7777 10734168.0 75 316.7777 10734168.0
76 372.7383 19374863.0 76 372.7383 19374863.0
77 382.8218 12815572.0 77 382.8218 12815572.0
78 392.7685 10913351.0 78 392.7685 10913351.0
79 434.7287 9943329.0 79 434.7287 9943329.0
80 440.7322 10603010.0 80 440.7322 10603010.0
81 488.6825 12267966.0 81 488.6825 12267966.0
82 82
83 COMPOUND_NAME: Perylene
83 SCANNUMBER: -1 84 SCANNUMBER: -1
84 IONMODE: positive 85 IONMODE: positive
85 SPECTRUMTYPE: Centroid 86 SPECTRUMTYPE: Centroid
86 FORMULA: C20H12 87 FORMULA: C20H12
87 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N 88 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N
88 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 89 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2
89 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) 90 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
90 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS 91 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
91 IONIZATION: EI+ 92 IONIZATION: EI+
92 LICENSE: CC BY-NC 93 LICENSE: CC BY-NC
93 COMPOUND_NAME: Perylene
94 RETENTION_TIME: None 94 RETENTION_TIME: None
95 RETENTION_INDEX: 2886.9 95 RETENTION_INDEX: 2886.9
96 ADDUCT: [M]+ 96 ADDUCT: [M]+
97 COLLISION_ENERGY: 70eV 97 COLLISION_ENERGY: 70eV
98 INSTRUMENT_TYPE: GC-EI-Orbitrap 98 INSTRUMENT_TYPE: GC-EI-Orbitrap
99 CHARGE: 1 99 CHARGE: 1
100 PARENT_MASS: 251.08595400000002 100 PARENT_MASS: 251.08595400000002
101 PRECURSOR_MZ: 251.08540542009078 101 PRECURSOR_MZ: 251.08540542009078
102 NUM PEAKS: 3 102 NUM PEAKS: 3
103 250.07765 0.3282529462971431 103 250.07765 0.3282529462971431
104 252.09323 1.0 104 252.09323 1.0
105 253.09656 0.20573802940517583 105 253.09656 0.20573802940517583
106 106