Mercurial > repos > recetox > matchms_spectral_similarity
view test-data/split/num-chunks/chunk_1.msp @ 10:dbe94781524a draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author | recetox |
---|---|
date | Mon, 05 Feb 2024 10:38:13 +0000 |
parents | 9ff95a1a2705 |
children |
line wrap: on
line source
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 ION_TYPE: [M]+* IONIZATION_MODE: positive LAST_AUTO-CURATION: 1495210335764 MOLECULAR_FORMULA: C6H4N2O5 TOTAL_EXACT_MASS: 184.01202122799998 NUM PEAKS: 64 51.0 27.22 52.0 19.9 53.0 61.8 54.0 6.76 55.0 13.95 56.0 3.86 57.0 11.52 60.0 6.43 61.0 13.38 62.0 36.19 63.0 61.37 64.0 26.2 65.0 6.74 66.0 5.1 67.0 7.43 68.0 10.32 69.0 29.16 70.0 5.53 71.0 6.11 73.0 4.14 74.0 3.92 75.0 3.49 76.0 4.33 77.0 6.21 78.0 5.1 79.0 35.07 80.0 9.85 81.0 16.0 82.0 5.37 83.0 6.13 84.0 2.96 85.0 3.0 90.0 12.01 91.0 53.25 92.0 28.32 93.0 18.25 94.0 3.51 95.0 6.41 96.0 5.43 97.0 5.12 98.0 2.43 105.0 3.76 106.0 6.35 107.0 38.97 108.0 7.11 109.0 3.98 111.0 2.63 120.0 2.12 121.0 4.45 122.0 4.0 123.0 3.14 126.0 2.12 136.0 2.77 137.0 3.14 138.0 3.55 149.0 4.12 153.0 4.02 154.0 39.3 155.0 3.16 168.0 3.29 183.0 3.26 184.0 99.99 185.0 8.17 186.0 1.34 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 ION_TYPE: [M]+* IONIZATION_MODE: positive LAST_AUTO-CURATION: 1495210335825 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 44 51.0 5.05 52.0 2.29 53.0 22.87 59.0 3.69 60.0 16.58 61.0 33.26 62.0 62.1 63.0 99.99 64.0 11.61 65.0 2.73 66.0 4.11 71.0 2.98 72.0 12.03 73.0 32.28 74.0 12.69 75.0 11.42 81.0 6.65 82.0 4.64 83.0 3.82 84.0 3.02 85.0 2.81 87.0 2.86 89.0 2.17 90.0 2.05 91.0 6.28 96.0 3.57 97.0 15.64 98.0 39.0 99.0 33.72 100.0 13.84 101.0 10.87 126.0 9.01 127.0 3.11 128.0 3.25 133.0 6.28 134.0 4.28 135.0 4.21 136.0 2.59 161.0 11.74 162.0 89.04 163.0 12.37 164.0 52.89 165.0 4.62 166.0 8.78 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 ION_TYPE: [M]+* IONIZATION_MODE: positive LAST_AUTO-CURATION: 1495210335870 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 42 51.0 4.43 53.0 10.39 60.0 9.21 61.0 24.93 62.0 43.19 63.0 99.99 64.0 12.57 65.0 4.81 66.0 3.39 71.0 3.67 72.0 15.34 73.0 25.07 74.0 11.84 75.0 8.79 81.0 4.78 82.0 3.25 83.0 2.63 84.0 3.87 85.0 2.49 87.0 5.09 89.0 2.21 91.0 6.02 96.0 3.11 97.0 12.05 98.0 35.88 99.0 22.09 100.0 13.5 101.0 6.26 107.0 3.33 109.0 2.73 125.0 3.11 126.0 59.16 127.0 5.61 128.0 19.32 133.0 5.33 135.0 2.84 161.0 2.52 162.0 68.96 163.0 6.51 164.0 51.64 165.0 2.9 166.0 7.58 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 ION_TYPE: [M]+* IONIZATION_MODE: positive LAST_AUTO-CURATION: 1495210336053 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 32 51.0 1.24 53.0 4.19 60.0 3.61 61.0 8.59 62.0 16.38 63.0 31.53 64.0 4.94 72.0 4.88 73.0 10.01 74.0 4.53 75.0 3.92 81.0 6.85 82.0 4.37 83.0 2.46 97.0 7.3 98.0 27.86 99.0 28.43 100.0 10.31 101.0 9.88 126.0 8.1 127.0 4.51 128.0 3.3 133.0 4.08 134.0 6.58 135.0 2.96 136.0 4.15 161.0 3.31 162.0 99.99 163.0 8.57 164.0 60.06 165.0 4.43 166.0 9.68 NAME: 2,4,6-TRICHLOROPHENOL SYNONYM: 2,4,6-TRICHLOROPHENOL DB#: JP000010 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N MW: 195.924947756 FORMULA: C6H3Cl3O PRECURSORMZ: 0 ACCESSION: JP000010 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 EXACT_MASS: 195.92495 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 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