Mercurial > repos > recetox > matchms_fingerprint_similarity
view 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 |
---|---|
date | Mon, 05 Feb 2024 10:41:48 +0000 |
parents | 84af792d3a78 |
children |
line wrap: on
line source
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: 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: 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: 2,5-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