Mercurial > repos > recetox > matchms_formatter
view test-data/filtering/require_inchi_out.msp @ 18:86a45ba3d3f2 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 0ea5c86ceabe9f24dd61b399127b0d19a0ae2657
author | recetox |
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date | Fri, 01 Dec 2023 11:16:22 +0000 |
parents | ae45992f969e |
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FORMULA: C13H14O CASNO: 2000130-22-2 ID: 7198 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| COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol PARENT_MASS: 186.1044655 RETENTION_INDEX: 1588.0 PUBCHEMID: 130762197 NOMINAL_MASS: 186 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 NUM PEAKS: 20 51.0 89.92 63.0 89.92 77.0 179.84 88.0 39.96 89.0 59.95 91.0 49.95 102.0 149.86 113.0 49.95 115.0 229.79 127.0 139.87 128.0 999.0 129.0 199.82 144.0 99.91 155.0 119.89 156.0 14.89 157.0 1.1 158.0 0.1 186.0 39.96 187.0 5.89 188.0 0.5 FORMULA: C34H54O4 CASNO: 2000774-54-3 ID: 36905 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| 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 PARENT_MASS: 526.40221 RETENTION_INDEX: 3353.0 PUBCHEMID: 236415 NOMINAL_MASS: 526 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 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 NUM PEAKS: 14 189.0 419.62 203.0 249.77 216.0 149.86 262.0 79.93 276.0 49.95 393.0 149.86 423.0 219.8 453.0 179.84 466.0 999.0 526.0 179.84 527.0 68.94 528.0 14.29 529.0 2.1 530.0 0.2