Mercurial > repos > recetox > matchms_formatter

comparison test-data/filtering/require_inchi_out.msp @ 11:ae45992f969e draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
author recetox
date Thu, 12 Oct 2023 13:29:16 +0000
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10:1b09315a3f87 11:ae45992f969e
1 FORMULA: C13H14O
2 CASNO: 2000130-22-2
3 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 COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
6 PARENT_MASS: 186.1044655
7 RETENTION_INDEX: 1588.0
8 PUBCHEMID: 130762197
9 NOMINAL_MASS: 186
10 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
11 NUM PEAKS: 20
12 51.0 89.92
13 63.0 89.92
14 77.0 179.84
15 88.0 39.96
16 89.0 59.95
17 91.0 49.95
18 102.0 149.86
19 113.0 49.95
20 115.0 229.79
21 127.0 139.87
22 128.0 999.0
23 129.0 199.82
24 144.0 99.91
25 155.0 119.89
26 156.0 14.89
27 157.0 1.1
28 158.0 0.1
29 186.0 39.96
30 187.0 5.89
31 188.0 0.5
32
33 FORMULA: C34H54O4
34 CASNO: 2000774-54-3
35 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 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
39 RETENTION_INDEX: 3353.0
40 PUBCHEMID: 236415
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
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
45 189.0 419.62
46 203.0 249.77
47 216.0 149.86
48 262.0 79.93
49 276.0 49.95
50 393.0 149.86
51 423.0 219.8
52 453.0 179.84
53 466.0 999.0
54 526.0 179.84
55 527.0 68.94
56 528.0 14.29
57 529.0 2.1
58 530.0 0.2
59