Mercurial > repos > recetox > matchms_formatter
comparison test-data/remove_spectra/require_smiles.msp @ 28:8bd942dcf1ad draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
| author | recetox |
|---|---|
| date | Thu, 30 May 2024 18:09:44 +0000 |
| parents | |
| children |
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| 27:402620029a7a | 28:8bd942dcf1ad |
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| 1 FORMULA: C34H54O4 | |
| 2 CASNO: 2000774-54-3 | |
| 3 ID: 36905 | |
| 4 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| | |
| 5 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 | |
| 6 PARENT_MASS: 526.40221 | |
| 7 RETENTION_INDEX: 3353.0 | |
| 8 PUBCHEMID: 236415 | |
| 9 NOMINAL_MASS: 526 | |
| 10 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 | |
| 11 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 | |
| 12 NUM PEAKS: 14 | |
| 13 189.0 419.62 | |
| 14 203.0 249.77 | |
| 15 216.0 149.86 | |
| 16 262.0 79.93 | |
| 17 276.0 49.95 | |
| 18 393.0 149.86 | |
| 19 423.0 219.8 | |
| 20 453.0 179.84 | |
| 21 466.0 999.0 | |
| 22 526.0 179.84 | |
| 23 527.0 68.94 | |
| 24 528.0 14.29 | |
| 25 529.0 2.1 | |
| 26 530.0 0.2 | |
| 27 | |
| 28 SCANNUMBER: -1 | |
| 29 IONMODE: positive | |
| 30 SPECTRUMTYPE: Centroid | |
| 31 FORMULA: C20H12 | |
| 32 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N | |
| 33 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 | |
| 34 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
| 35 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
| 36 IONIZATION: EI+ | |
| 37 LICENSE: CC BY-NC | |
| 38 COMPOUND_NAME: Perylene | |
| 39 RETENTION_TIME: None | |
| 40 RETENTION_INDEX: 2886.9 | |
| 41 ADDUCT: [M]+ | |
| 42 COLLISION_ENERGY: 70eV | |
| 43 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
| 44 CHARGE: 1 | |
| 45 PARENT_MASS: 251.08595400000002 | |
| 46 PRECURSOR_MZ: 251.08540542009078 | |
| 47 NUM PEAKS: 3 | |
| 48 250.07765 0.3282529462971431 | |
| 49 252.09323 1.0 | |
| 50 253.09656 0.20573802940517583 | |
| 51 |