Mercurial > repos > recetox > matchms_formatter
comparison test-data/filtering/require_filter.msp @ 11:ae45992f969e draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
author | recetox |
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date | Thu, 12 Oct 2023 13:29:16 +0000 |
parents | |
children | f76a397afbe1 |
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1 FORMULA: C13H9ClFeO4Si | |
2 CASNO: 2000570-99-8 | |
3 ID: 2011 | |
4 COMMENT: SpectrumID: 1519953; Source: C4-1998-38-3; Class: Benzenoids; CASRN not real! | |
5 COMPOUND_NAME: ((.eta.5-Cyclopentadienylironbiscarbonyl)(1,2-phenylenedioxysilyl)chloride complex | |
6 PARENT_MASS: 347.930801 | |
7 PUBCHEMID: 10970124 | |
8 NOMINAL_MASS: 348 | |
9 SMILES: Cl[Si]1Oc2ccccc2O1.[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1.[Fe] | |
10 NUM PEAKS: 3 | |
11 292.0 999.0 | |
12 314.0 118.89 | |
13 348.0 734.24 | |
14 | |
15 FORMULA: C13H14O | |
16 CASNO: 2000130-22-2 | |
17 ID: 7198 | |
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| | |
19 COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol | |
20 PARENT_MASS: 186.1044655 | |
21 RETENTION_INDEX: 1588.0 | |
22 PUBCHEMID: 130762197 | |
23 NOMINAL_MASS: 186 | |
24 INCHI: InChI=1S/C13H14O/c1-13(10-14)9-12(13)8-7-11-5-3-2-4-6-11/h2-6,12,14H,9-10H2,1H3/t12-,13-/m0/s1 | |
25 NUM PEAKS: 20 | |
26 51.0 89.92 | |
27 63.0 89.92 | |
28 77.0 179.84 | |
29 88.0 39.96 | |
30 89.0 59.95 | |
31 91.0 49.95 | |
32 102.0 149.86 | |
33 113.0 49.95 | |
34 115.0 229.79 | |
35 127.0 139.87 | |
36 128.0 999.0 | |
37 129.0 199.82 | |
38 144.0 99.91 | |
39 155.0 119.89 | |
40 156.0 14.89 | |
41 157.0 1.1 | |
42 158.0 0.1 | |
43 186.0 39.96 | |
44 187.0 5.89 | |
45 188.0 0.5 | |
46 | |
47 FORMULA: C34H54O4 | |
48 CASNO: 2000774-54-3 | |
49 ID: 36905 | |
50 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| | |
51 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 | |
52 PARENT_MASS: 526.40221 | |
53 RETENTION_INDEX: 3353.0 | |
54 PUBCHEMID: 236415 | |
55 NOMINAL_MASS: 526 | |
56 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 | |
57 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 | |
58 NUM PEAKS: 14 | |
59 189.0 419.62 | |
60 203.0 249.77 | |
61 216.0 149.86 | |
62 262.0 79.93 | |
63 276.0 49.95 | |
64 393.0 149.86 | |
65 423.0 219.8 | |
66 453.0 179.84 | |
67 466.0 999.0 | |
68 526.0 179.84 | |
69 527.0 68.94 | |
70 528.0 14.29 | |
71 529.0 2.1 | |
72 530.0 0.2 |