Mercurial > repos > recetox > matchms_fingerprint_similarity
view test-data/remove_spectra/require_inchi_removed_spectra.msp @ 15:c2d546691b7a draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
author | recetox |
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date | Thu, 30 May 2024 18:08:52 +0000 |
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children | ad9d2d1b2b8d |
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CASNO: 2000570-99-8 ID: 2011 COMMENT: SpectrumID: 1519953; Source: C4-1998-38-3; Class: Benzenoids; CASRN not real! PARENT_MASS: 347.930801 PUBCHEMID: 10970124 NOMINAL_MASS: 348 SMILES: nan NUM PEAKS: 3 292.0 999.0 314.0 118.89 348.0 734.24 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: nan 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 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C001 RETENTION_TIME: 38.74 RETENTION_INDEX: None NUM PEAKS: 16 138.9121 10186226.0 175.0641 26780143.0 196.8658 21390430.0 198.8647 21688594.0 206.9034 26130980.0 254.8252 23747536.0 258.8237 15532799.0 266.8652 9805546.0 312.7841 10051801.0 316.7777 10734168.0 372.7383 19374863.0 382.8218 12815572.0 392.7685 10913351.0 434.7287 9943329.0 440.7322 10603010.0 488.6825 12267966.0 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C20H12 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Perylene RETENTION_TIME: None RETENTION_INDEX: 2886.9 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 251.08595400000002 PRECURSOR_MZ: 251.08540542009078 NUM PEAKS: 3 250.07765 0.3282529462971431 252.09323 1.0 253.09656 0.20573802940517583