Mercurial > repos > recetox > matchms_remove_spectra
diff test-data/add_key/add_key_test2.msp @ 0:80df426e7e47 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 18:07:29 +0000 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/add_key/add_key_test2.msp Thu May 30 18:07:29 2024 +0000 @@ -0,0 +1,46 @@ +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 +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 251.08595400000002 +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 +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 177.070224 +NUM PEAKS: 5 +152.0619 0.1657993569424221 +176.062 0.24558560966311757 +177.06982 0.12764433529926775 +178.0775 1.0 +179.08078 0.16394988149600653 +