Mercurial > repos > recetox > matchms_formatter
view test-data/filtering/require_smiles_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: C13H9ClFeO4Si CASNO: 2000570-99-8 ID: 2011 COMMENT: SpectrumID: 1519953; Source: C4-1998-38-3; Class: Benzenoids; CASRN not real! COMPOUND_NAME: ((.eta.5-Cyclopentadienylironbiscarbonyl)(1,2-phenylenedioxysilyl)chloride complex PARENT_MASS: 347.930801 PUBCHEMID: 10970124 NOMINAL_MASS: 348 SMILES: Cl[Si]1Oc2ccccc2O1.[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1.[Fe] NUM PEAKS: 3 292.0 999.0 314.0 118.89 348.0 734.24 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