Mercurial > repos > recetox > matchms_formatter

diff test-data/remove_spectra/require_inchi_removed_spectra.msp @ 28:8bd942dcf1ad 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 18:09:44 +0000
parents
children 6501d0287dcd
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/remove_spectra/require_inchi_removed_spectra.msp	Thu May 30 18:09:44 2024 +0000
@@ -0,0 +1,91 @@
+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
+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
+