Mercurial > repos > recetox > matchms_split
view test-data/split/chunk-size/chunk_1.msp @ 0:169c72b2ce79 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
author | recetox |
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date | Thu, 27 Apr 2023 12:02:44 +0000 |
parents | |
children | 0cf68b536cd1 |
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SYNONYM: 2,6-DICHLOROPHENOL DB#: JP000005 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N MW: 161.963920108 FORMULA: C6H4Cl2O 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 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 COMPOUND_NAME: 2,6-DICHLOROPHENOL PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 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 SYNONYM: 2,3-DICHLOROPHENOL DB#: JP000006 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N MW: 161.963920108 FORMULA: C6H4Cl2O 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 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 COMPOUND_NAME: 2,3-DICHLOROPHENOL PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 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 SYNONYM: 2,4-DICHLOROPHENOL DB#: JP000007 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N MW: 161.963920108 FORMULA: C6H4Cl2O 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 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 COMPOUND_NAME: 2,4-DICHLOROPHENOL PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 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 SYNONYM: 3,5-DICHLOROPHENOL DB#: JP000008 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N MW: 161.963920108 FORMULA: C6H4Cl2O 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] 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 COMPOUND_NAME: 3,5-DICHLOROPHENOL PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 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