Mercurial > repos > recetox > matchms_formatter
comparison test-data/remove_spectra/require_inchi_removed_spectra.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 | 6501d0287dcd |
comparison
equal
deleted
inserted
replaced
| 27:402620029a7a | 28:8bd942dcf1ad |
|---|---|
| 1 CASNO: 2000570-99-8 | |
| 2 ID: 2011 | |
| 3 COMMENT: SpectrumID: 1519953; Source: C4-1998-38-3; Class: Benzenoids; CASRN not real! | |
| 4 PARENT_MASS: 347.930801 | |
| 5 PUBCHEMID: 10970124 | |
| 6 NOMINAL_MASS: 348 | |
| 7 SMILES: nan | |
| 8 NUM PEAKS: 3 | |
| 9 292.0 999.0 | |
| 10 314.0 118.89 | |
| 11 348.0 734.24 | |
| 12 | |
| 13 FORMULA: C13H14O | |
| 14 CASNO: 2000130-22-2 | |
| 15 ID: 7198 | |
| 16 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| | |
| 17 COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol | |
| 18 PARENT_MASS: 186.1044655 | |
| 19 RETENTION_INDEX: 1588.0 | |
| 20 PUBCHEMID: 130762197 | |
| 21 NOMINAL_MASS: 186 | |
| 22 INCHI: nan | |
| 23 NUM PEAKS: 20 | |
| 24 51.0 89.92 | |
| 25 63.0 89.92 | |
| 26 77.0 179.84 | |
| 27 88.0 39.96 | |
| 28 89.0 59.95 | |
| 29 91.0 49.95 | |
| 30 102.0 149.86 | |
| 31 113.0 49.95 | |
| 32 115.0 229.79 | |
| 33 127.0 139.87 | |
| 34 128.0 999.0 | |
| 35 129.0 199.82 | |
| 36 144.0 99.91 | |
| 37 155.0 119.89 | |
| 38 156.0 14.89 | |
| 39 157.0 1.1 | |
| 40 158.0 0.1 | |
| 41 186.0 39.96 | |
| 42 187.0 5.89 | |
| 43 188.0 0.5 | |
| 44 | |
| 45 IONMODE: negative | |
| 46 SPECTRUMTYPE: Centroid | |
| 47 COMPOUND_NAME: C001 | |
| 48 RETENTION_TIME: 38.74 | |
| 49 RETENTION_INDEX: None | |
| 50 NUM PEAKS: 16 | |
| 51 138.9121 10186226.0 | |
| 52 175.0641 26780143.0 | |
| 53 196.8658 21390430.0 | |
| 54 198.8647 21688594.0 | |
| 55 206.9034 26130980.0 | |
| 56 254.8252 23747536.0 | |
| 57 258.8237 15532799.0 | |
| 58 266.8652 9805546.0 | |
| 59 312.7841 10051801.0 | |
| 60 316.7777 10734168.0 | |
| 61 372.7383 19374863.0 | |
| 62 382.8218 12815572.0 | |
| 63 392.7685 10913351.0 | |
| 64 434.7287 9943329.0 | |
| 65 440.7322 10603010.0 | |
| 66 488.6825 12267966.0 | |
| 67 | |
| 68 SCANNUMBER: -1 | |
| 69 IONMODE: positive | |
| 70 SPECTRUMTYPE: Centroid | |
| 71 FORMULA: C20H12 | |
| 72 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N | |
| 73 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 | |
| 74 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) | |
| 75 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS | |
| 76 IONIZATION: EI+ | |
| 77 LICENSE: CC BY-NC | |
| 78 COMPOUND_NAME: Perylene | |
| 79 RETENTION_TIME: None | |
| 80 RETENTION_INDEX: 2886.9 | |
| 81 ADDUCT: [M]+ | |
| 82 COLLISION_ENERGY: 70eV | |
| 83 INSTRUMENT_TYPE: GC-EI-Orbitrap | |
| 84 CHARGE: 1 | |
| 85 PARENT_MASS: 251.08595400000002 | |
| 86 PRECURSOR_MZ: 251.08540542009078 | |
| 87 NUM PEAKS: 3 | |
| 88 250.07765 0.3282529462971431 | |
| 89 252.09323 1.0 | |
| 90 253.09656 0.20573802940517583 | |
| 91 |