Mercurial > repos > recetox > matchms_formatter

comparison test-data/filtering/require_filter.msp @ 22:f76a397afbe1 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b797ce0fea5cb3d9a0cf0ec31a21f9b73f112b4e
author recetox
date Mon, 15 Jan 2024 12:25:49 +0000
parents ae45992f969e
children
comparison
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21:23d4bc72c505 22:f76a397afbe1
4 COMMENT: SpectrumID: 1519953; Source: C4-1998-38-3; Class: Benzenoids; CASRN not real! 4 COMMENT: SpectrumID: 1519953; Source: C4-1998-38-3; Class: Benzenoids; CASRN not real!
5 COMPOUND_NAME: ((.eta.5-Cyclopentadienylironbiscarbonyl)(1,2-phenylenedioxysilyl)chloride complex 5 COMPOUND_NAME: ((.eta.5-Cyclopentadienylironbiscarbonyl)(1,2-phenylenedioxysilyl)chloride complex
6 PARENT_MASS: 347.930801 6 PARENT_MASS: 347.930801
7 PUBCHEMID: 10970124 7 PUBCHEMID: 10970124
8 NOMINAL_MASS: 348 8 NOMINAL_MASS: 348
9 SMILES: Cl[Si]1Oc2ccccc2O1.[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1.[Fe] 9 SMILES: nan
10 NUM PEAKS: 3 10 NUM PEAKS: 3
11 292.0 999.0 11 292.0 999.0
12 314.0 118.89 12 314.0 118.89
13 348.0 734.24 13 348.0 734.24
14 14
19 COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol 19 COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
20 PARENT_MASS: 186.1044655 20 PARENT_MASS: 186.1044655
21 RETENTION_INDEX: 1588.0 21 RETENTION_INDEX: 1588.0
22 PUBCHEMID: 130762197 22 PUBCHEMID: 130762197
23 NOMINAL_MASS: 186 23 NOMINAL_MASS: 186
24 INCHI: InChI=1S/C13H14O/c1-13(10-14)9-12(13)8-7-11-5-3-2-4-6-11/h2-6,12,14H,9-10H2,1H3/t12-,13-/m0/s1 24 INCHI: nan
25 NUM PEAKS: 20 25 NUM PEAKS: 20
26 51.0 89.92 26 51.0 89.92
27 63.0 89.92 27 63.0 89.92
28 77.0 179.84 28 77.0 179.84
29 88.0 39.96 29 88.0 39.96