Mercurial > repos > recetox > matchms_fingerprint_similarity
diff test-data/split/chunk-size/chunk_0.msp @ 10:5be32c7ce669 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 10:41:48 +0000 |
parents | 84af792d3a78 |
children |
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--- a/test-data/split/chunk-size/chunk_0.msp Mon Jan 15 12:31:52 2024 +0000 +++ b/test-data/split/chunk-size/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: 2,4-DINITROPHENOL SYNONYM: 2,4-DINITROPHENOL +DB#: JP000002 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N +MW: 184.01202122799998 FORMULA: C6H4N2O5 +PRECURSORMZ: 0 +ACCESSION: JP000002 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(c1)cc([N+1]([O-1])=O)c(O)c1 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O +EXACT_MASS: 184.01202 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -114,11 +121,6 @@ LAST_AUTO-CURATION: 1495210335764 MOLECULAR_FORMULA: C6H4N2O5 TOTAL_EXACT_MASS: 184.01202122799998 -COMPOUND_NAME: 2,4-DINITROPHENOL -SPECTRUM_ID: JP000002 -NOMINAL_MASS: 184.01202122799998 -PRECURSOR_MZ: 0.0 -PARENT_MASS: 184.01202 NUM PEAKS: 64 51.0 27.22 52.0 19.9 @@ -185,15 +187,21 @@ 185.0 8.17 186.0 1.34 +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 @@ -202,11 +210,6 @@ 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 @@ -245,15 +248,21 @@ 165.0 4.54 166.0 9.78 +NAME: 2,5-DICHLOROPHENOL SYNONYM: 2,5-DICHLOROPHENOL +DB#: JP000004 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N +MW: 161.963920108 FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +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 +EXACT_MASS: 161.96392 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -262,11 +271,6 @@ LAST_AUTO-CURATION: 1495210335825 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 -COMPOUND_NAME: 2,5-DICHLOROPHENOL -SPECTRUM_ID: JP000004 -NOMINAL_MASS: 161.963920108 -PRECURSOR_MZ: 0.0 -PARENT_MASS: 161.96392 NUM PEAKS: 44 51.0 5.05 52.0 2.29