Mercurial > repos > recetox > matchms_metadata_match
annotate test-data/split/chunk-size/chunk_1.msp @ 9:05a7fc94e66c draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b797ce0fea5cb3d9a0cf0ec31a21f9b73f112b4e
author | recetox |
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date | Mon, 15 Jan 2024 12:28:34 +0000 |
parents | 03bc9b7f40f6 |
children | 91b4b0c9a384 |
rev | line source |
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0
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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diff
changeset
|
1 SYNONYM: 2,6-DICHLOROPHENOL |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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2 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
3 FORMULA: C6H4Cl2O |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
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5 LICENSE: CC BY-NC-SA |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
6 INSTRUMENT: VARIAN MAT-44 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
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7 SMILES: Clc(c1)c(O)c(Cl)cc1 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
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8 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
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9 SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
10 INSTRUMENT_TYPE: EI-B |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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11 MS_LEVEL: MS1 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
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12 IONIZATION_ENERGY: 70 eV |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
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13 ION_TYPE: [M]+* |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
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14 IONIZATION_MODE: positive |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
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15 LAST_AUTO-CURATION: 1495210335848 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
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16 MOLECULAR_FORMULA: C6H4Cl2O |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
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17 TOTAL_EXACT_MASS: 161.963920108 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
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18 COMPOUND_NAME: 2,6-DICHLOROPHENOL |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
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19 SPECTRUM_ID: JP000005 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
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20 NOMINAL_MASS: 161.963920108 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
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21 PRECURSOR_MZ: 0.0 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
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22 PARENT_MASS: 161.96392 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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23 NUM PEAKS: 33 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
24 53.0 7.25 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
25 60.0 3.0 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
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26 61.0 8.88 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
27 62.0 17.84 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
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28 63.0 70.92 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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29 64.0 8.02 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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30 65.0 2.01 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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31 72.0 5.48 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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32 73.0 12.35 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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33 74.0 4.63 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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34 75.0 4.81 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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35 81.0 6.73 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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36 82.0 4.37 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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37 83.0 2.09 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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38 91.0 3.83 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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39 97.0 7.27 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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40 98.0 34.04 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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41 99.0 15.04 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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42 100.0 13.17 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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43 101.0 4.37 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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44 107.0 2.61 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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45 125.0 2.01 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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46 126.0 33.42 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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47 127.0 3.34 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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48 128.0 11.41 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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49 133.0 3.34 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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50 135.0 2.17 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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51 161.0 2.35 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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52 162.0 99.99 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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53 163.0 8.23 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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54 164.0 63.43 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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55 165.0 4.35 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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56 166.0 9.91 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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57 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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58 SYNONYM: 2,3-DICHLOROPHENOL |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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59 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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60 FORMULA: C6H4Cl2O |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
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61 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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62 LICENSE: CC BY-NC-SA |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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63 INSTRUMENT: VARIAN MAT-44 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
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64 SMILES: Oc(c1)c(Cl)c(Cl)cc1 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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65 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
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66 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
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67 INSTRUMENT_TYPE: EI-B |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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68 MS_LEVEL: MS1 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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69 IONIZATION_ENERGY: 70 eV |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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70 ION_TYPE: [M]+* |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
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71 IONIZATION_MODE: positive |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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72 LAST_AUTO-CURATION: 1495210335870 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
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73 MOLECULAR_FORMULA: C6H4Cl2O |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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74 TOTAL_EXACT_MASS: 161.963920108 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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75 COMPOUND_NAME: 2,3-DICHLOROPHENOL |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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76 SPECTRUM_ID: JP000006 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
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77 NOMINAL_MASS: 161.963920108 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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78 PRECURSOR_MZ: 0.0 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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79 PARENT_MASS: 161.96392 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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80 NUM PEAKS: 42 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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81 51.0 4.43 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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82 53.0 10.39 |
03bc9b7f40f6
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changeset
|
83 60.0 9.21 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
84 61.0 24.93 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
85 62.0 43.19 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
86 63.0 99.99 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
87 64.0 12.57 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
88 65.0 4.81 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
89 66.0 3.39 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
90 71.0 3.67 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
91 72.0 15.34 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
92 73.0 25.07 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
93 74.0 11.84 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
94 75.0 8.79 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
95 81.0 4.78 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
96 82.0 3.25 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
97 83.0 2.63 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
98 84.0 3.87 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
99 85.0 2.49 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
100 87.0 5.09 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
101 89.0 2.21 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
102 91.0 6.02 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
103 96.0 3.11 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
104 97.0 12.05 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
105 98.0 35.88 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
106 99.0 22.09 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
107 100.0 13.5 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
108 101.0 6.26 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
109 107.0 3.33 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
110 109.0 2.73 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
111 125.0 3.11 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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|
112 126.0 59.16 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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|
113 127.0 5.61 |
03bc9b7f40f6
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|
114 128.0 19.32 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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|
115 133.0 5.33 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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|
116 135.0 2.84 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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|
117 161.0 2.52 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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|
118 162.0 68.96 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
119 163.0 6.51 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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|
120 164.0 51.64 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
121 165.0 2.9 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
122 166.0 7.58 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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123 |
03bc9b7f40f6
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124 SYNONYM: 2,4-DICHLOROPHENOL |
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125 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N |
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126 FORMULA: C6H4Cl2O |
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127 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
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128 LICENSE: CC BY-NC-SA |
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129 INSTRUMENT: VARIAN MAT-44 |
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130 SMILES: Oc(c1)c(Cl)cc(Cl)c1 |
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131 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H |
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132 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl |
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133 INSTRUMENT_TYPE: EI-B |
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134 MS_LEVEL: MS1 |
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135 IONIZATION_ENERGY: 70 eV |
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136 ION_TYPE: [M]+* |
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137 IONIZATION_MODE: positive |
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138 LAST_AUTO-CURATION: 1495210335864 |
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139 MOLECULAR_FORMULA: C6H4Cl2O |
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140 TOTAL_EXACT_MASS: 161.963920108 |
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141 COMPOUND_NAME: 2,4-DICHLOROPHENOL |
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142 SPECTRUM_ID: JP000007 |
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143 NOMINAL_MASS: 161.963920108 |
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144 PRECURSOR_MZ: 0.0 |
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145 PARENT_MASS: 161.96392 |
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146 NUM PEAKS: 37 |
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|
147 51.0 3.07 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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|
148 53.0 12.34 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
149 60.0 6.21 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
150 61.0 19.31 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
151 62.0 35.08 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
152 63.0 99.99 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
153 64.0 10.24 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
154 66.0 2.25 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
155 71.0 3.05 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
156 72.0 10.59 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
157 73.0 19.52 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
158 74.0 8.59 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
159 75.0 6.44 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
160 81.0 6.82 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
161 82.0 4.45 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
162 83.0 2.77 |
03bc9b7f40f6
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changeset
|
163 84.0 2.03 |
03bc9b7f40f6
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|
164 91.0 2.34 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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|
165 96.0 3.78 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
166 97.0 31.79 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
167 98.0 38.03 |
03bc9b7f40f6
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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|
168 99.0 21.59 |
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169 100.0 13.06 |
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170 101.0 4.67 |
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171 125.0 4.82 |
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172 126.0 20.32 |
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173 127.0 3.76 |
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174 128.0 7.38 |
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175 133.0 4.02 |
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176 134.0 2.72 |
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177 135.0 2.64 |
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178 161.0 19.22 |
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179 162.0 94.19 |
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180 163.0 15.34 |
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181 164.0 55.32 |
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182 165.0 5.54 |
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183 166.0 9.19 |
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184 |
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185 SYNONYM: 3,5-DICHLOROPHENOL |
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186 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N |
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187 FORMULA: C6H4Cl2O |
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188 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
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189 LICENSE: CC BY-NC-SA |
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190 INSTRUMENT: VARIAN MAT-44 |
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191 SMILES: Oc(c1)cc(Cl)cc(Cl)1 |
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192 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H |
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193 SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H] |
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194 INSTRUMENT_TYPE: EI-B |
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195 MS_LEVEL: MS1 |
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196 IONIZATION_ENERGY: 70 eV |
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197 ION_TYPE: [M]+* |
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198 IONIZATION_MODE: positive |
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199 LAST_AUTO-CURATION: 1495210336053 |
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200 MOLECULAR_FORMULA: C6H4Cl2O |
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201 TOTAL_EXACT_MASS: 161.963920108 |
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202 COMPOUND_NAME: 3,5-DICHLOROPHENOL |
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203 SPECTRUM_ID: JP000008 |
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204 NOMINAL_MASS: 161.963920108 |
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205 PRECURSOR_MZ: 0.0 |
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206 PARENT_MASS: 161.96392 |
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207 NUM PEAKS: 32 |
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208 51.0 1.24 |
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209 53.0 4.19 |
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210 60.0 3.61 |
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211 61.0 8.59 |
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212 62.0 16.38 |
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213 63.0 31.53 |
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214 64.0 4.94 |
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215 72.0 4.88 |
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216 73.0 10.01 |
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217 74.0 4.53 |
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218 75.0 3.92 |
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219 81.0 6.85 |
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220 82.0 4.37 |
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221 83.0 2.46 |
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222 97.0 7.3 |
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223 98.0 27.86 |
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224 99.0 28.43 |
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225 100.0 10.31 |
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226 101.0 9.88 |
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227 126.0 8.1 |
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228 127.0 4.51 |
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229 128.0 3.3 |
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230 133.0 4.08 |
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231 134.0 6.58 |
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232 135.0 2.96 |
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233 136.0 4.15 |
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234 161.0 3.31 |
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235 162.0 99.99 |
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236 163.0 8.57 |
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237 164.0 60.06 |
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238 165.0 4.43 |
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239 166.0 9.68 |
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240 |