Mercurial > repos > recetox > matchms_formatter
view test-data/filtering/derive_precursor_mz_out.msp @ 27:402620029a7a draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit c626c8db7ba4dd30f85f7086e16e1e2413e36bd8
author | recetox |
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date | Mon, 22 Apr 2024 08:40:39 +0000 |
parents | 23d4bc72c505 |
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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 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H10 INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=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: Phenanthrene RETENTION_TIME: None RETENTION_INDEX: 1832.9 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 177.070224 PRECURSOR_MZ: 177.06967542009076 NUM PEAKS: 5 152.0619 0.1657993569424221 176.062 0.24558560966311757 177.06982 0.12764433529926775 178.0775 1.0 179.08078 0.16394988149600653