Mercurial > repos > recetox > matchms_remove_key
diff test-data/split/chunk-size/chunk_1.msp @ 3:358a151ab81e draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author | recetox |
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date | Mon, 05 Feb 2024 10:41:13 +0000 |
parents | ea891750acfc |
children |
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--- a/test-data/split/chunk-size/chunk_1.msp Mon Jan 15 12:26:55 2024 +0000 +++ b/test-data/split/chunk-size/chunk_1.msp Mon Feb 05 10:41:13 2024 +0000 @@ -1,12 +1,18 @@ +NAME: 2,6-DICHLOROPHENOL SYNONYM: 2,6-DICHLOROPHENOL +DB#: JP000005 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N +MW: 161.963920108 FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +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 +EXACT_MASS: 161.96392 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -15,11 +21,6 @@ LAST_AUTO-CURATION: 1495210335848 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 -COMPOUND_NAME: 2,6-DICHLOROPHENOL -SPECTRUM_ID: JP000005 -NOMINAL_MASS: 161.963920108 -PRECURSOR_MZ: 0.0 -PARENT_MASS: 161.96392 NUM PEAKS: 33 53.0 7.25 60.0 3.0 @@ -55,15 +56,21 @@ 165.0 4.35 166.0 9.91 +NAME: 2,3-DICHLOROPHENOL SYNONYM: 2,3-DICHLOROPHENOL +DB#: JP000006 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N +MW: 161.963920108 FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +ACCESSION: JP000006 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 SMILES: Oc(c1)c(Cl)c(Cl)cc1 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl +EXACT_MASS: 161.96392 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -72,11 +79,6 @@ LAST_AUTO-CURATION: 1495210335870 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 -COMPOUND_NAME: 2,3-DICHLOROPHENOL -SPECTRUM_ID: JP000006 -NOMINAL_MASS: 161.963920108 -PRECURSOR_MZ: 0.0 -PARENT_MASS: 161.96392 NUM PEAKS: 42 51.0 4.43 53.0 10.39 @@ -121,15 +123,21 @@ 165.0 2.9 166.0 7.58 +NAME: 2,4-DICHLOROPHENOL SYNONYM: 2,4-DICHLOROPHENOL +DB#: JP000007 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N +MW: 161.963920108 FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +ACCESSION: JP000007 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)c1 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl +EXACT_MASS: 161.96392 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -138,11 +146,6 @@ LAST_AUTO-CURATION: 1495210335864 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 -COMPOUND_NAME: 2,4-DICHLOROPHENOL -SPECTRUM_ID: JP000007 -NOMINAL_MASS: 161.963920108 -PRECURSOR_MZ: 0.0 -PARENT_MASS: 161.96392 NUM PEAKS: 37 51.0 3.07 53.0 12.34 @@ -182,15 +185,21 @@ 165.0 5.54 166.0 9.19 +NAME: 3,5-DICHLOROPHENOL SYNONYM: 3,5-DICHLOROPHENOL +DB#: JP000008 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N +MW: 161.963920108 FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +ACCESSION: JP000008 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 SMILES: Oc(c1)cc(Cl)cc(Cl)1 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H] +EXACT_MASS: 161.96392 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -199,11 +208,6 @@ LAST_AUTO-CURATION: 1495210336053 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 -COMPOUND_NAME: 3,5-DICHLOROPHENOL -SPECTRUM_ID: JP000008 -NOMINAL_MASS: 161.963920108 -PRECURSOR_MZ: 0.0 -PARENT_MASS: 161.96392 NUM PEAKS: 32 51.0 1.24 53.0 4.19