Mercurial > repos > recetox > matchms_fingerprint_similarity
view 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 |
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date | Mon, 05 Feb 2024 10:41:48 +0000 |
parents | 84af792d3a78 |
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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 ION_TYPE: [M]+* IONIZATION_MODE: positive LAST_AUTO-CURATION: 1495210335755 MOLECULAR_FORMULA: C16H9NO2 TOTAL_EXACT_MASS: 247.063328528 NUM PEAKS: 75 51.0 2.66 55.0 8.0 57.0 7.33 58.0 1.33 59.0 1.33 60.0 14.0 61.0 1.33 62.0 3.33 63.0 3.33 66.0 1.33 68.0 8.66 70.0 2.0 72.0 5.33 73.0 7.33 74.0 3.33 75.0 2.66 76.0 2.0 78.0 1.33 80.0 4.0 81.0 2.0 82.0 1.33 83.0 3.33 86.0 12.66 87.0 8.66 92.0 2.0 93.0 10.0 94.0 6.0 98.0 14.66 99.0 83.33 100.0 60.66 104.0 4.0 107.0 1.33 108.0 1.33 110.0 3.33 112.0 1.33 113.0 1.33 115.0 1.33 116.0 1.33 120.0 1.33 122.0 4.0 123.0 2.66 124.0 2.66 125.0 2.0 126.0 1.33 134.0 1.33 135.0 2.0 137.0 1.33 147.0 1.33 149.0 2.0 150.0 4.66 151.0 3.33 159.0 2.0 162.0 2.0 163.0 2.66 173.0 2.0 174.0 8.66 175.0 4.66 177.0 2.0 187.0 5.33 188.0 4.66 189.0 56.66 190.0 12.0 191.0 16.66 198.0 10.66 199.0 9.33 200.0 72.66 201.0 99.99 202.0 16.0 203.0 1.33 207.0 1.33 214.0 1.33 217.0 25.33 218.0 5.33 247.0 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 ION_TYPE: [M]+* IONIZATION_MODE: positive LAST_AUTO-CURATION: 1495210335820 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 36 51.0 2.25 53.0 6.4 60.0 4.13 61.0 9.78 62.0 20.36 63.0 32.41 64.0 5.58 71.0 2.16 72.0 8.31 73.0 13.57 74.0 6.23 75.0 5.23 81.0 8.28 82.0 5.27 83.0 2.81 91.0 2.06 97.0 6.25 98.0 25.55 99.0 33.74 100.0 9.84 101.0 12.32 107.0 2.31 109.0 2.08 126.0 7.67 127.0 3.67 128.0 2.81 133.0 5.09 134.0 7.44 135.0 3.61 136.0 4.75 161.0 3.6 162.0 99.99 163.0 8.7 164.0 62.28 165.0 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 ION_TYPE: [M]+* IONIZATION_MODE: positive LAST_AUTO-CURATION: 1495210335848 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 33 53.0 7.25 60.0 3.0 61.0 8.88 62.0 17.84 63.0 70.92 64.0 8.02 65.0 2.01 72.0 5.48 73.0 12.35 74.0 4.63 75.0 4.81 81.0 6.73 82.0 4.37 83.0 2.09 91.0 3.83 97.0 7.27 98.0 34.04 99.0 15.04 100.0 13.17 101.0 4.37 107.0 2.61 125.0 2.01 126.0 33.42 127.0 3.34 128.0 11.41 133.0 3.34 135.0 2.17 161.0 2.35 162.0 99.99 163.0 8.23 164.0 63.43 165.0 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 ION_TYPE: [M]+* IONIZATION_MODE: positive LAST_AUTO-CURATION: 1495210335864 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 37 51.0 3.07 53.0 12.34 60.0 6.21 61.0 19.31 62.0 35.08 63.0 99.99 64.0 10.24 66.0 2.25 71.0 3.05 72.0 10.59 73.0 19.52 74.0 8.59 75.0 6.44 81.0 6.82 82.0 4.45 83.0 2.77 84.0 2.03 91.0 2.34 96.0 3.78 97.0 31.79 98.0 38.03 99.0 21.59 100.0 13.06 101.0 4.67 125.0 4.82 126.0 20.32 127.0 3.76 128.0 7.38 133.0 4.02 134.0 2.72 135.0 2.64 161.0 19.22 162.0 94.19 163.0 15.34 164.0 55.32 165.0 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 ION_TYPE: [M]+* IONIZATION_MODE: positive LAST_AUTO-CURATION: 1495210336033 MOLECULAR_FORMULA: C6H3Cl3O TOTAL_EXACT_MASS: 195.924947756 NUM PEAKS: 65 51.0 2.58 53.0 14.73 59.0 2.03 60.0 12.75 61.0 30.62 62.0 36.79 63.0 19.11 64.0 2.15 65.0 5.23 66.0 13.42 67.0 7.46 69.0 2.46 71.0 6.55 72.0 13.85 73.0 16.02 74.0 7.55 75.0 4.47 79.0 2.34 80.0 8.06 81.0 5.21 82.0 3.22 83.0 7.1 84.0 6.05 85.0 6.38 86.0 2.53 87.0 3.44 89.0 1.93 95.0 3.8 96.0 33.63 97.0 67.27 98.0 25.02 99.0 31.7 100.0 5.86 106.0 2.03 107.0 8.66 108.0 3.94 109.0 6.55 131.0 12.51 132.0 48.06 133.0 32.0 134.0 33.42 135.0 18.37 136.0 6.55 137.0 2.96 149.0 6.48 151.0 3.39 160.0 10.69 161.0 4.76 162.0 10.76 163.0 3.58 164.0 3.61 167.0 4.06 169.0 3.89 177.0 4.76 179.0 2.94 192.0 6.69 194.0 4.64 195.0 6.79 196.0 99.99 197.0 11.45 198.0 92.58 199.0 7.82 200.0 29.54 201.0 2.08 202.0 3.15