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view test-data/remove_spectra/require_inchi_removed_spectra.msp @ 22:ab8a33c370f5 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 2abca9206b76bf42e6322d751ed3a31a6cc003a4
author recetox
date Tue, 04 Jun 2024 07:13:53 +0000
parents 9c12114c7aee
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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
RETENTION_INDEX: 0.0
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