Mercurial > repos > recetox > matchms
diff test-data/split/one-per-file/25DICHLOROPHENOL.msp @ 6:ff2455f76a26 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 12:01:41 +0000 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/25DICHLOROPHENOL.msp Thu Apr 27 12:01:41 2023 +0000 @@ -0,0 +1,69 @@ +SYNONYM: 2,5-DICHLOROPHENOL +DB#: JP000004 +INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000004 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)ccc(Cl)1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H +SMILES_2: [H]OC1=C([H])C(Cl)=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: 1495210335825 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,5-DICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 161.96392 +NUM PEAKS: 44 +51.0 5.05 +52.0 2.29 +53.0 22.87 +59.0 3.69 +60.0 16.58 +61.0 33.26 +62.0 62.1 +63.0 99.99 +64.0 11.61 +65.0 2.73 +66.0 4.11 +71.0 2.98 +72.0 12.03 +73.0 32.28 +74.0 12.69 +75.0 11.42 +81.0 6.65 +82.0 4.64 +83.0 3.82 +84.0 3.02 +85.0 2.81 +87.0 2.86 +89.0 2.17 +90.0 2.05 +91.0 6.28 +96.0 3.57 +97.0 15.64 +98.0 39.0 +99.0 33.72 +100.0 13.84 +101.0 10.87 +126.0 9.01 +127.0 3.11 +128.0 3.25 +133.0 6.28 +134.0 4.28 +135.0 4.21 +136.0 2.59 +161.0 11.74 +162.0 89.04 +163.0 12.37 +164.0 52.89 +165.0 4.62 +166.0 8.78 +