Mercurial > repos > recetox > matchms_split

view test-data/remove_spectra/require_inchikey.msp @ 19:072c7a101da6 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
author recetox
date Thu, 30 May 2024 18:11:23 +0000
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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