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comparison test-data/remove_spectra/require_formula.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: Perylene
60 SCANNUMBER: -1 61 SCANNUMBER: -1
61 IONMODE: positive 62 IONMODE: positive
62 SPECTRUMTYPE: Centroid 63 SPECTRUMTYPE: Centroid
63 FORMULA: C20H12 64 FORMULA: C20H12
64 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N 65 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N
65 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 66 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2
66 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) 67 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
67 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS 68 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
68 IONIZATION: EI+ 69 IONIZATION: EI+
69 LICENSE: CC BY-NC 70 LICENSE: CC BY-NC
70 COMPOUND_NAME: Perylene
71 RETENTION_TIME: None 71 RETENTION_TIME: None
72 RETENTION_INDEX: 2886.9 72 RETENTION_INDEX: 2886.9
73 ADDUCT: [M]+ 73 ADDUCT: [M]+
74 COLLISION_ENERGY: 70eV 74 COLLISION_ENERGY: 70eV
75 INSTRUMENT_TYPE: GC-EI-Orbitrap 75 INSTRUMENT_TYPE: GC-EI-Orbitrap
76 CHARGE: 1 76 CHARGE: 1
77 PARENT_MASS: 251.08595400000002 77 PARENT_MASS: 251.08595400000002
78 PRECURSOR_MZ: 251.08540542009078 78 PRECURSOR_MZ: 251.08540542009078
79 NUM PEAKS: 3 79 NUM PEAKS: 3
80 250.07765 0.3282529462971431 80 250.07765 0.3282529462971431
81 252.09323 1.0 81 252.09323 1.0
82 253.09656 0.20573802940517583 82 253.09656 0.20573802940517583
83 83