Mercurial > repos > recetox > matchms_fingerprint_similarity
diff test-data/split/num-chunks/chunk_0.msp @ 10:5be32c7ce669 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author | recetox |
---|---|
date | Mon, 05 Feb 2024 10:41:48 +0000 |
parents | 84af792d3a78 |
children |
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--- a/test-data/split/num-chunks/chunk_0.msp Mon Jan 15 12:31:52 2024 +0000 +++ b/test-data/split/num-chunks/chunk_0.msp Mon Feb 05 10:41:48 2024 +0000 @@ -1,12 +1,18 @@ +NAME: 1-NITROPYRENE SYNONYM: 1-NITROPYRENE +DB#: JP000001 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N +MW: 247.063328528 FORMULA: C16H9NO2 +PRECURSORMZ: 0 +ACCESSION: JP000001 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1 INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O +EXACT_MASS: 247.06333 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -15,11 +21,6 @@ LAST_AUTO-CURATION: 1495210335755 MOLECULAR_FORMULA: C16H9NO2 TOTAL_EXACT_MASS: 247.063328528 -COMPOUND_NAME: 1-NITROPYRENE -SPECTRUM_ID: JP000001 -NOMINAL_MASS: 247.063328528 -PRECURSOR_MZ: 0.0 -PARENT_MASS: 247.06333 NUM PEAKS: 75 51.0 2.66 55.0 8.0 @@ -97,15 +98,21 @@ 247.0 52.66 248.0 10.16 +NAME: 3,4-DICHLOROPHENOL SYNONYM: 3,4-DICHLOROPHENOL +DB#: JP000003 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N +MW: 161.963920108 FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +ACCESSION: JP000003 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 SMILES: Oc(c1)cc(Cl)c(Cl)c1 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H] +EXACT_MASS: 161.96392 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -114,11 +121,6 @@ LAST_AUTO-CURATION: 1495210335820 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 -COMPOUND_NAME: 3,4-DICHLOROPHENOL -SPECTRUM_ID: JP000003 -NOMINAL_MASS: 161.963920108 -PRECURSOR_MZ: 0.0 -PARENT_MASS: 161.96392 NUM PEAKS: 36 51.0 2.25 53.0 6.4 @@ -157,15 +159,21 @@ 165.0 4.54 166.0 9.78 +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 @@ -174,11 +182,6 @@ 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 @@ -214,15 +217,21 @@ 165.0 4.35 166.0 9.91 +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 @@ -231,11 +240,6 @@ 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 @@ -275,15 +279,21 @@ 165.0 5.54 166.0 9.19 +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 @@ -292,11 +302,6 @@ 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