Mercurial > repos > recetox > matchms_spectral_similarity

view test-data/add_key/add_key_test2_out.msp @ 12:67f65bcc94bf draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f14275bfdc2caa760d71d307ca1803eab1adde76
author recetox
date Wed, 13 Mar 2024 10:20:15 +0000
parents dbe94781524a
children
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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
COLLISION_ENERGY: 70eV
INSTRUMENT_TYPE: GC-EI-Orbitrap
CHARGE: 1
PARENT_MASS: 251.08595400000002
ADDUCT: [M]+
TOOL_USED: matchms
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
ADDUCT: [M]+
TOOL_USED: matchms
NUM PEAKS: 5
152.0619    0.1657993569424221
176.062     0.24558560966311757
177.06982   0.12764433529926775
178.0775    1.0
179.08078   0.16394988149600653