Mercurial > repos > recetox > matchms_spectral_similarity
view test-data/split/chunk-size/chunk_2.msp @ 1:3f96c93f8566 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
author | recetox |
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date | Thu, 12 Oct 2023 13:29:49 +0000 |
parents | 9ff95a1a2705 |
children | dbe94781524a |
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SYNONYM: 2,4,5-TRICHLOROPHENOL INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N FORMULA: C6H3Cl3O 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 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 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 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 SYNONYM: 2,4,6-TRICHLOROPHENOL INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N FORMULA: C6H3Cl3O 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 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV ION_TYPE: [M]+* IONIZATION_MODE: positive 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 57.0 2.2 60.0 12.21 61.0 32.06 62.0 42.22 63.0 36.9 64.0 4.32 65.0 8.43 66.0 23.0 67.0 12.65 68.0 2.71 71.0 6.78 72.0 13.68 73.0 17.64 74.0 8.84 75.0 5.57 80.0 9.94 81.0 8.84 82.0 4.21 83.0 8.62 84.0 6.16 85.0 5.83 87.0 3.92 89.0 2.2 90.0 2.89 91.0 2.09 95.0 4.84 96.0 34.11 97.0 70.76 98.0 39.72 99.0 38.18 100.0 10.63 101.0 2.64 106.0 2.45 107.0 9.09 108.0 3.77 109.0 7.22 111.0 2.23 125.0 3.44 126.0 8.91 127.0 2.05 128.0 3.52 131.0 18.48 132.0 57.96 133.0 22.12 134.0 40.71 135.0 10.45 136.0 7.81 160.0 31.84 161.0 5.2 162.0 50.47 163.0 5.2 164.0 22.81 166.0 5.57 167.0 4.1 168.0 2.56 169.0 3.63 195.0 3.59 196.0 99.99 197.0 9.68 198.0 91.34 199.0 7.07 200.0 28.42 201.0 2.09 202.0 3.04