Mercurial > repos > recetox > matchms_remove_key
diff test-data/split/chunk-size/chunk_2.msp @ 3:358a151ab81e draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author | recetox |
---|---|
date | Mon, 05 Feb 2024 10:41:13 +0000 |
parents | ea891750acfc |
children |
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--- a/test-data/split/chunk-size/chunk_2.msp Mon Jan 15 12:26:55 2024 +0000 +++ b/test-data/split/chunk-size/chunk_2.msp Mon Feb 05 10:41:13 2024 +0000 @@ -1,12 +1,18 @@ +NAME: 2,4,5-TRICHLOROPHENOL SYNONYM: 2,4,5-TRICHLOROPHENOL +DB#: JP000009 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N +MW: 195.924947756 FORMULA: C6H3Cl3O +PRECURSORMZ: 0 +ACCESSION: JP000009 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl +EXACT_MASS: 195.92495 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -15,11 +21,6 @@ LAST_AUTO-CURATION: 1495210336033 MOLECULAR_FORMULA: C6H3Cl3O TOTAL_EXACT_MASS: 195.924947756 -COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL -SPECTRUM_ID: JP000009 -NOMINAL_MASS: 195.924947756 -PRECURSOR_MZ: 0.0 -PARENT_MASS: 195.92495 NUM PEAKS: 65 51.0 2.58 53.0 14.73 @@ -87,15 +88,21 @@ 201.0 2.08 202.0 3.15 +NAME: 2,4,6-TRICHLOROPHENOL SYNONYM: 2,4,6-TRICHLOROPHENOL +DB#: JP000010 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N +MW: 195.924947756 FORMULA: C6H3Cl3O +PRECURSORMZ: 0 +ACCESSION: JP000010 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl +EXACT_MASS: 195.92495 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -104,11 +111,6 @@ LAST_AUTO-CURATION: 1495210336053 MOLECULAR_FORMULA: C6H3Cl3O TOTAL_EXACT_MASS: 195.924947756 -COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL -SPECTRUM_ID: JP000010 -NOMINAL_MASS: 195.924947756 -PRECURSOR_MZ: 0.0 -PARENT_MASS: 195.92495 NUM PEAKS: 66 53.0 14.63 55.0 2.49