Mercurial > repos > recetox > matchms_formatter
diff test-data/split/one-per-file/26DICHLOROPHENOL.msp @ 6:e1ee139b279a draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
author | recetox |
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date | Thu, 27 Apr 2023 12:02:05 +0000 |
parents | |
children | 1b09315a3f87 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/26DICHLOROPHENOL.msp Thu Apr 27 12:02:05 2023 +0000 @@ -0,0 +1,58 @@ +SYNONYM: 2,6-DICHLOROPHENOL +DB#: JP000005 +INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000005 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Clc(c1)c(O)c(Cl)cc1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H +SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335848 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,6-DICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 161.96392 +NUM PEAKS: 33 +53.0 7.25 +60.0 3.0 +61.0 8.88 +62.0 17.84 +63.0 70.92 +64.0 8.02 +65.0 2.01 +72.0 5.48 +73.0 12.35 +74.0 4.63 +75.0 4.81 +81.0 6.73 +82.0 4.37 +83.0 2.09 +91.0 3.83 +97.0 7.27 +98.0 34.04 +99.0 15.04 +100.0 13.17 +101.0 4.37 +107.0 2.61 +125.0 2.01 +126.0 33.42 +127.0 3.34 +128.0 11.41 +133.0 3.34 +135.0 2.17 +161.0 2.35 +162.0 99.99 +163.0 8.23 +164.0 63.43 +165.0 4.35 +166.0 9.91 +