Mercurial > repos > recetox > matchms_filtering
annotate test-data/split/chunk-size/chunk_1.msp @ 22:00e66c401366 draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8db07edd3b0d2ff778036dec410027ad58365488
author | recetox |
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date | Mon, 15 Jul 2024 08:00:24 +0000 |
parents | 6161895506ff |
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rev | line source |
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15
6161895506ff
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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5
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changeset
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1 NAME: 2,6-DICHLOROPHENOL |
5
a177ac3c752c
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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2 SYNONYM: 2,6-DICHLOROPHENOL |
15
6161895506ff
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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5
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changeset
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3 DB#: JP000005 |
5
a177ac3c752c
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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4 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N |
15
6161895506ff
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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5
diff
changeset
|
5 MW: 161.963920108 |
5
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
6 FORMULA: C6H4Cl2O |
15
6161895506ff
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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5
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changeset
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7 PRECURSORMZ: 0 |
6161895506ff
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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5
diff
changeset
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8 ACCESSION: JP000005 |
5
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
9 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
a177ac3c752c
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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10 LICENSE: CC BY-NC-SA |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
11 INSTRUMENT: VARIAN MAT-44 |
a177ac3c752c
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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12 SMILES: Clc(c1)c(O)c(Cl)cc1 |
a177ac3c752c
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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13 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H |
a177ac3c752c
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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14 SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl |
15
6161895506ff
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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5
diff
changeset
|
15 EXACT_MASS: 161.96392 |
5
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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diff
changeset
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16 INSTRUMENT_TYPE: EI-B |
a177ac3c752c
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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17 MS_LEVEL: MS1 |
a177ac3c752c
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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18 IONIZATION_ENERGY: 70 eV |
a177ac3c752c
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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19 ION_TYPE: [M]+* |
a177ac3c752c
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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20 IONIZATION_MODE: positive |
a177ac3c752c
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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21 LAST_AUTO-CURATION: 1495210335848 |
a177ac3c752c
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 MOLECULAR_FORMULA: C6H4Cl2O |
a177ac3c752c
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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23 TOTAL_EXACT_MASS: 161.963920108 |
a177ac3c752c
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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24 NUM PEAKS: 33 |
a177ac3c752c
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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25 53.0 7.25 |
a177ac3c752c
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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26 60.0 3.0 |
a177ac3c752c
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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27 61.0 8.88 |
a177ac3c752c
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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28 62.0 17.84 |
a177ac3c752c
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 63.0 70.92 |
a177ac3c752c
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 64.0 8.02 |
a177ac3c752c
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 65.0 2.01 |
a177ac3c752c
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 72.0 5.48 |
a177ac3c752c
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 73.0 12.35 |
a177ac3c752c
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 74.0 4.63 |
a177ac3c752c
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 75.0 4.81 |
a177ac3c752c
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 81.0 6.73 |
a177ac3c752c
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 82.0 4.37 |
a177ac3c752c
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 83.0 2.09 |
a177ac3c752c
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 91.0 3.83 |
a177ac3c752c
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 97.0 7.27 |
a177ac3c752c
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 98.0 34.04 |
a177ac3c752c
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 99.0 15.04 |
a177ac3c752c
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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43 100.0 13.17 |
a177ac3c752c
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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44 101.0 4.37 |
a177ac3c752c
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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45 107.0 2.61 |
a177ac3c752c
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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46 125.0 2.01 |
a177ac3c752c
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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47 126.0 33.42 |
a177ac3c752c
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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48 127.0 3.34 |
a177ac3c752c
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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49 128.0 11.41 |
a177ac3c752c
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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50 133.0 3.34 |
a177ac3c752c
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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51 135.0 2.17 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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52 161.0 2.35 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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53 162.0 99.99 |
a177ac3c752c
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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54 163.0 8.23 |
a177ac3c752c
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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55 164.0 63.43 |
a177ac3c752c
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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56 165.0 4.35 |
a177ac3c752c
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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57 166.0 9.91 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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58 |
15
6161895506ff
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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59 NAME: 2,3-DICHLOROPHENOL |
5
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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60 SYNONYM: 2,3-DICHLOROPHENOL |
15
6161895506ff
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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61 DB#: JP000006 |
5
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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62 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N |
15
6161895506ff
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
5
diff
changeset
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63 MW: 161.963920108 |
5
a177ac3c752c
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 FORMULA: C6H4Cl2O |
15
6161895506ff
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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5
diff
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65 PRECURSORMZ: 0 |
6161895506ff
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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5
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66 ACCESSION: JP000006 |
5
a177ac3c752c
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 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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68 LICENSE: CC BY-NC-SA |
a177ac3c752c
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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69 INSTRUMENT: VARIAN MAT-44 |
a177ac3c752c
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 SMILES: Oc(c1)c(Cl)c(Cl)cc1 |
a177ac3c752c
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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71 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H |
a177ac3c752c
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 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl |
15
6161895506ff
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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5
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73 EXACT_MASS: 161.96392 |
5
a177ac3c752c
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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74 INSTRUMENT_TYPE: EI-B |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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75 MS_LEVEL: MS1 |
a177ac3c752c
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 IONIZATION_ENERGY: 70 eV |
a177ac3c752c
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 ION_TYPE: [M]+* |
a177ac3c752c
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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78 IONIZATION_MODE: positive |
a177ac3c752c
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 LAST_AUTO-CURATION: 1495210335870 |
a177ac3c752c
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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80 MOLECULAR_FORMULA: C6H4Cl2O |
a177ac3c752c
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 TOTAL_EXACT_MASS: 161.963920108 |
a177ac3c752c
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 NUM PEAKS: 42 |
a177ac3c752c
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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83 51.0 4.43 |
a177ac3c752c
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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84 53.0 10.39 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
85 60.0 9.21 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
86 61.0 24.93 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
87 62.0 43.19 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
88 63.0 99.99 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
89 64.0 12.57 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
90 65.0 4.81 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
91 66.0 3.39 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
92 71.0 3.67 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
93 72.0 15.34 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
94 73.0 25.07 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
95 74.0 11.84 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
96 75.0 8.79 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
97 81.0 4.78 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
98 82.0 3.25 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
99 83.0 2.63 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
100 84.0 3.87 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
101 85.0 2.49 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
102 87.0 5.09 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
103 89.0 2.21 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
104 91.0 6.02 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
105 96.0 3.11 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
106 97.0 12.05 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
107 98.0 35.88 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
108 99.0 22.09 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
109 100.0 13.5 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
110 101.0 6.26 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
111 107.0 3.33 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
112 109.0 2.73 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
113 125.0 3.11 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
114 126.0 59.16 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
115 127.0 5.61 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
116 128.0 19.32 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
117 133.0 5.33 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
118 135.0 2.84 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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|
119 161.0 2.52 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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|
120 162.0 68.96 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
121 163.0 6.51 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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|
122 164.0 51.64 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
123 165.0 2.9 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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|
124 166.0 7.58 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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125 |
15
6161895506ff
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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126 NAME: 2,4-DICHLOROPHENOL |
5
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127 SYNONYM: 2,4-DICHLOROPHENOL |
15
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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128 DB#: JP000007 |
5
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129 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N |
15
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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130 MW: 161.963920108 |
5
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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131 FORMULA: C6H4Cl2O |
15
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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132 PRECURSORMZ: 0 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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133 ACCESSION: JP000007 |
5
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134 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
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135 LICENSE: CC BY-NC-SA |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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136 INSTRUMENT: VARIAN MAT-44 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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137 SMILES: Oc(c1)c(Cl)cc(Cl)c1 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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138 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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139 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl |
15
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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140 EXACT_MASS: 161.96392 |
5
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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141 INSTRUMENT_TYPE: EI-B |
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142 MS_LEVEL: MS1 |
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143 IONIZATION_ENERGY: 70 eV |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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144 ION_TYPE: [M]+* |
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145 IONIZATION_MODE: positive |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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146 LAST_AUTO-CURATION: 1495210335864 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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147 MOLECULAR_FORMULA: C6H4Cl2O |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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148 TOTAL_EXACT_MASS: 161.963920108 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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149 NUM PEAKS: 37 |
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changeset
|
150 51.0 3.07 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
151 53.0 12.34 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
152 60.0 6.21 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
153 61.0 19.31 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
154 62.0 35.08 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
155 63.0 99.99 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
156 64.0 10.24 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
157 66.0 2.25 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
158 71.0 3.05 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
159 72.0 10.59 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
160 73.0 19.52 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
161 74.0 8.59 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
162 75.0 6.44 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
163 81.0 6.82 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
164 82.0 4.45 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
165 83.0 2.77 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
166 84.0 2.03 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
167 91.0 2.34 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
168 96.0 3.78 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
169 97.0 31.79 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
170 98.0 38.03 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
171 99.0 21.59 |
a177ac3c752c
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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|
172 100.0 13.06 |
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173 101.0 4.67 |
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174 125.0 4.82 |
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175 126.0 20.32 |
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176 127.0 3.76 |
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177 128.0 7.38 |
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178 133.0 4.02 |
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179 134.0 2.72 |
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180 135.0 2.64 |
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181 161.0 19.22 |
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182 162.0 94.19 |
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183 163.0 15.34 |
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184 164.0 55.32 |
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185 165.0 5.54 |
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186 166.0 9.19 |
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187 |
15
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188 NAME: 3,5-DICHLOROPHENOL |
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189 SYNONYM: 3,5-DICHLOROPHENOL |
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190 DB#: JP000008 |
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191 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N |
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192 MW: 161.963920108 |
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193 FORMULA: C6H4Cl2O |
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194 PRECURSORMZ: 0 |
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195 ACCESSION: JP000008 |
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196 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
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197 LICENSE: CC BY-NC-SA |
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198 INSTRUMENT: VARIAN MAT-44 |
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199 SMILES: Oc(c1)cc(Cl)cc(Cl)1 |
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200 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H |
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201 SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H] |
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202 EXACT_MASS: 161.96392 |
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203 INSTRUMENT_TYPE: EI-B |
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204 MS_LEVEL: MS1 |
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205 IONIZATION_ENERGY: 70 eV |
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206 ION_TYPE: [M]+* |
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207 IONIZATION_MODE: positive |
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208 LAST_AUTO-CURATION: 1495210336053 |
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209 MOLECULAR_FORMULA: C6H4Cl2O |
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210 TOTAL_EXACT_MASS: 161.963920108 |
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211 NUM PEAKS: 32 |
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212 51.0 1.24 |
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213 53.0 4.19 |
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214 60.0 3.61 |
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215 61.0 8.59 |
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216 62.0 16.38 |
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217 63.0 31.53 |
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218 64.0 4.94 |
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219 72.0 4.88 |
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220 73.0 10.01 |
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221 74.0 4.53 |
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222 75.0 3.92 |
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223 81.0 6.85 |
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224 82.0 4.37 |
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225 83.0 2.46 |
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226 97.0 7.3 |
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227 98.0 27.86 |
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228 99.0 28.43 |
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229 100.0 10.31 |
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230 101.0 9.88 |
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231 126.0 8.1 |
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232 127.0 4.51 |
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233 128.0 3.3 |
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234 133.0 4.08 |
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235 134.0 6.58 |
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236 135.0 2.96 |
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237 136.0 4.15 |
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238 161.0 3.31 |
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239 162.0 99.99 |
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240 163.0 8.57 |
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241 164.0 60.06 |
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242 165.0 4.43 |
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243 166.0 9.68 |
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244 |