annotate test-data/convert/harmonized_msp_out.msp @ 30:9e3c83d2afc3 draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8db07edd3b0d2ff778036dec410027ad58365488
author recetox
date Mon, 15 Jul 2024 07:56:31 +0000
parents 1b09315a3f87
children
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715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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1 SCANNUMBER: 1161
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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2 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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3 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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4 FORMULA: C4H10NO3PS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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5 INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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6 SMILES: COP(=O)(N=C(O)C)SC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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7 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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8 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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9 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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10 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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11 COMPOUND_NAME: Acephate
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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12 RETENTION_TIME: 1.232997
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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13 PRECURSOR_MZ: 184.0194
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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14 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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15 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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16 NUM PEAKS: 16
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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17 90.09368 1128.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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18 93.11512 1241.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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19 95.10279 1118.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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20 101.31465 1152.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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21 102.90688 1322.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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22 103.98039 1201.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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23 112.01607 12289.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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24 112.99994 38027.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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25 115.00399 1634.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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26 124.98121 922.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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27 128.97701 9208.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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28 132.57193 1350.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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29 135.84808 1428.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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30 142.99275 16419.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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31 147.94205 1750.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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32 173.5094 2353.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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33
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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34 SCANNUMBER: 2257
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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35 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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36 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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37 FORMULA: C12H11NO2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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38 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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39 SMILES: CN=C(Oc1cccc2c1cccc2)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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40 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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41 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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42 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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43 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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44 COMPOUND_NAME: Carbaryl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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45 RETENTION_TIME: 5.259445
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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46 PRECURSOR_MZ: 202.0863
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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47 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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48 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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49 NUM PEAKS: 1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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50 145.06491 1326147.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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51
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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52 SCANNUMBER: 1516
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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53 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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54 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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55 FORMULA: C8H16NO5P
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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56 INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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57 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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58 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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59 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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60 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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61 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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62 COMPOUND_NAME: Dicrotophos
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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63 RETENTION_TIME: 2.025499
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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64 PRECURSOR_MZ: 238.0844
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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65 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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66 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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67 NUM PEAKS: 5
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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68 112.074 102027.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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69 112.07591 9070987.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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70 127.01563 3230337.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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71 193.02605 7897744.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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72 238.08437 2973124.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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73
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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74 SCANNUMBER: 1865
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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75 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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76 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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77 FORMULA: C5H12NO3PS2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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78 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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79 SMILES: CN=C(CSP(=S)(OC)OC)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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80 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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81 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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82 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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83 LICENSE: CC BY-NC
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84 COMPOUND_NAME: Dimethoate
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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85 RETENTION_TIME: 2.866696
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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86 PRECURSOR_MZ: 230.0072
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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87 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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88 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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89 NUM PEAKS: 8
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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90 88.0219 548446.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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91 124.98233 183861.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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92 142.99275 722053.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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93 156.95422 80792.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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94 170.97 1426256.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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95 197.98123 240915.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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96 198.96501 5415933.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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97 230.00722 497851.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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98
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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99 SCANNUMBER: 3852
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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100 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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101 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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102 FORMULA: C21H22NO4Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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103 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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104 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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105 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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106 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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107 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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108 LICENSE: CC BY-NC
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109 COMPOUND_NAME: Dimethomorph
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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110 RETENTION_TIME: 7.060486
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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111 PRECURSOR_MZ: 388.1316
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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112 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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113 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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114 NUM PEAKS: 22
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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115 114.05532 468862.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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116 125.01571 886745.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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117 138.99484 4138370.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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118 155.0705 425164.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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119 165.05519 15513399.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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120 165.06543 350695.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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121 195.08057 386226.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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122 215.0262 490061.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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123 223.07544 702025.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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124 227.02576 230514.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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125 229.04225 216308.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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126 235.07555 241142.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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127 238.09914 1323577.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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128 242.04929 2449236.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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129 243.02142 891584.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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130 257.03726 578874.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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131 258.04443 3232295.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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132 266.0943 358273.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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133 270.04492 608851.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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134 273.06772 3866006.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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135 286.03912 483547.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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136 301.06311 4060551.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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137
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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138 SCANNUMBER: 1009
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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139 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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140 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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141 FORMULA: C2H8NO2PS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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142 INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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143 SMILES: COP(=O)(SC)N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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144 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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145 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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146 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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147 LICENSE: CC BY-NC
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148 COMPOUND_NAME: Methamidophos
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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149 RETENTION_TIME: 1.153307
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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150 PRECURSOR_MZ: 142.0089
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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151 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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152 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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153 NUM PEAKS: 4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
154 98.00042 37721.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
155 109.98272 71172.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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parents:
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156 112.01607 2867923.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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157 127.99321 75837.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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158
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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159 SCANNUMBER: 1924
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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parents:
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160 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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161 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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162 FORMULA: C7H13O6P
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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163 INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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164 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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165 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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166 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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167 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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168 LICENSE: CC BY-NC
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169 COMPOUND_NAME: Mevinphos
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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170 RETENTION_TIME: 2.876307
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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171 PRECURSOR_MZ: 225.0525
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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172 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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parents:
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173 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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174 NUM PEAKS: 4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
175 99.04416 295529.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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176 127.01563 1960973.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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177 193.02605 1150190.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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178 225.05209 101872.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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179
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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diff changeset
180 SCANNUMBER: 1246
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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parents:
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181 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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182 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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183 FORMULA: C5H12NO4PS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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184 INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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185 SMILES: CN=C(CSP(=O)(OC)OC)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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186 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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187 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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188 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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189 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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190 COMPOUND_NAME: Omethoate
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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diff changeset
191 RETENTION_TIME: 1.33423
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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diff changeset
192 PRECURSOR_MZ: 214.0303
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
193 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
194 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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diff changeset
195 NUM PEAKS: 5
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
196 104.01654 86844.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
197 124.98233 194375.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
198 127.01563 4696021.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
199 128.97701 47970.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
200 142.99275 4310988.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
201
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
202 SCANNUMBER: 5447
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
203 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
204 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
205 FORMULA: C16H20O6P2S3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
206 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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207 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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208 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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209 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
210 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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211 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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212 COMPOUND_NAME: Temephos
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
213 RETENTION_TIME: 7.736881
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
214 PRECURSOR_MZ: 466.9978
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
215 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
216 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
217 NUM PEAKS: 44
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
218 124.98233 218400.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
219 125.00596 124192.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
220 127.01563 590561.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
221 139.02167 79978.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
222 139.05467 105470.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
223 140.95975 428071.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
224 142.99275 7482486.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
225 154.99849 619650.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
226 157.00861 365474.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
227 171.02641 502869.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
228 172.03448 151150.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
229 183.02695 176056.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
230 184.03453 206568.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
231 187.02121 240339.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
232 199.02151 245544.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
233 200.02902 385101.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
234 201.03729 198527.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
235 211.03268 88063.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
236 215.01689 538632.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
237 217.03214 259530.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
238 218.98798 87371.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
239 219.02972 94609.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
240 230.99336 108101.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
241 232.03233 244260.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
242 233.00958 88058.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
243 247.02538 224924.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
244 248.03291 127038.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
245 261.98486 132283.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
246 262.99268 185876.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
247 264.00052 186556.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
248 278.98856 208891.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
249 293.00336 81563.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
250 293.99384 84250.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
251 294.96494 87413.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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252 296.99844 481380.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
253 298.0065 151600.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
254 311.01453 119733.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
255 313.01282 181581.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
256 327.99893 299098.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
257 341.00787 2218540.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
258 342.01566 293721.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
259 356.03104 227870.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
260 357.03922 75786.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
261 387.9765 125383.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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262
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
263 SCANNUMBER: 1625
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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264 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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265 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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266 FORMULA: C4H8O4Cl3P
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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267 INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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268 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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269 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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270 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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271 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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272 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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273 COMPOUND_NAME: Trichlorfon
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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274 RETENTION_TIME: 2.242985
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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275 PRECURSOR_MZ: 256.9308
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
276 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
277 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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278 NUM PEAKS: 4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
279 93.01007 104589.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
280 97.00512 72293.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
281 112.99994 32292.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
282 127.01563 3150219.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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283
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parents:
diff changeset
284 SCANNUMBER: 2002
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
285 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
286 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
287 FORMULA: C8H18NO4PS2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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diff changeset
288 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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289 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
290 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
291 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
292 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
293 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
294 COMPOUND_NAME: Vamidothion
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
295 RETENTION_TIME: 2.914602
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
296 PRECURSOR_MZ: 288.0491
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
297 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
298 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
299 NUM PEAKS: 3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
300 118.03215 464396.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
301 146.06366 10321336.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
302 288.04907 1456244.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
303
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
304 SCANNUMBER: 1209
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
305 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
306 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
307 FORMULA: C7H14N2O4S
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
308 INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
309 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
310 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
311 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
312 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
313 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
314 COMPOUND_NAME: Aldicarb sulfone
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
315 RETENTION_TIME: 1.483623
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
316 PRECURSOR_MZ: 223.075
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
317 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
318 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
319 NUM PEAKS: 9
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
320 86.06018 763151.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
321 106.03234 330646.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
322 120.04782 16624.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
323 148.03964 11931.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
324 148.04301 1170924.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
325 166.05334 738329.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
326 208.9567 12192.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
327 223.06381 99297.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
328 223.07454 90546.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
329
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
330 SCANNUMBER: 4766
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
331 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
332 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
333 FORMULA: C20H30N2O5S
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
334 INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
335 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
336 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
337 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
338 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
339 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
340 COMPOUND_NAME: Benfuracarb
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
341 RETENTION_TIME: 7.163228
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
342 PRECURSOR_MZ: 411.1956
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
343 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
344 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
345 NUM PEAKS: 22
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
346 90.03748 30498.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
347 102.00096 69259.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
348 109.02874 31641.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
349 111.08049 29319.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
350 112.07591 44046.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
351 115.05431 43630.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
352 116.07085 30236.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
353 125.00558 53990.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
354 133.0649 58728.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
355 137.05998 23811.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
356 143.04921 51685.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
357 144.05734 107852.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
358 149.04198 61180.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
359 153.0369 175741.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
360 158.11797 70456.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
361 161.06012 99721.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
362 162.0676 971826.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
363 167.01654 45521.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
364 167.05246 131346.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
365 171.0114 23364.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
366 177.03709 172641.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
367 195.04765 2265269.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
368
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
369 SCANNUMBER: 1209
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
370 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
371 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
372 FORMULA: C7H14N2O4S
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
373 INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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374 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
375 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
376 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
377 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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parents:
diff changeset
378 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
379 COMPOUND_NAME: Butoxycarboxim
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
380 RETENTION_TIME: 1.483623
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
381 PRECURSOR_MZ: 223.075
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
382 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
383 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
384 NUM PEAKS: 9
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
385 86.06018 763151.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
386 106.03234 330646.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
387 120.04782 16624.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
388 148.03964 11931.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
389 148.04301 1170924.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
390 166.05334 738329.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
391 208.9567 12192.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
392 223.06381 99297.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
393 223.07454 90546.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
394
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
395 SCANNUMBER: 4928
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
396 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
397 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
398 FORMULA: C18H26N2O5S
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
399 INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
400 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
401 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
402 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
403 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
404 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
405 COMPOUND_NAME: Furathiocarb
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
406 RETENTION_TIME: 7.19165
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
407 PRECURSOR_MZ: 383.1642
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
408 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
409 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
410 NUM PEAKS: 49
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
411 87.02665 170322.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
412 90.03748 426298.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
413 91.05442 232061.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
414 95.04954 175219.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
415 97.01102 504855.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
416 105.0702 848188.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
417 107.04936 404555.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
418 107.08593 329012.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
419 109.02874 370826.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
420 109.0651 289619.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
421 111.0808 200502.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
422 115.05464 651489.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
423 116.06246 367386.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
424 117.07032 300497.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
425 118.07793 135317.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
426 121.06524 216247.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
427 122.03665 593314.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
428 123.04434 862460.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
429 125.00596 4842440.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
430 131.04935 572523.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
431 133.0649 1461373.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
432 134.01871 277355.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
433 134.07285 254631.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
434 135.08093 991426.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
435 137.05998 186090.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
436 139.02167 356706.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
437 139.05775 475631.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
438 143.04967 427124.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
439 144.05734 1163702.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
440 145.0649 273080.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
441 146.07314 822073.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
442 147.04451 460929.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
443 147.08089 234097.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
444 149.00584 154496.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
445 149.04247 1446405.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
446 149.06004 3536863.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
447 153.00082 192002.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
448 153.0374 1282857.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
449 161.06012 1492726.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
450 162.0676 9461931.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
451 163.07562 216378.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
452 164.08348 6924294.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
453 165.09103 228313.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
454 167.01654 354658.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
455 167.05304 10929155.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
456 171.0114 128914.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
457 177.03709 3978125.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
458 180.02414 213051.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
459 195.04765 11849349.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
460
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
461 SCANNUMBER: 3333
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
462 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
463 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
464 FORMULA: C10H11N3OS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
465 INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
466 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
467 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
468 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
469 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
470 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
471 COMPOUND_NAME: Methabenzthiazuron
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
472 RETENTION_TIME: 6.711947
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
473 PRECURSOR_MZ: 222.0702
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
474 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
475 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
476 NUM PEAKS: 8
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
477 92.0498 456372.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
478 109.01102 367319.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
479 123.01394 375280.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
480 124.02193 2568680.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
481 132.06825 123566.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
482 150.02492 9399192.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
483 163.03316 152108.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
484 165.04836 9598566.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
485
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
486 SCANNUMBER: 1984
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
487 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
488 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
489 FORMULA: C9H16N4OS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
490 INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
491 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
492 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
493 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
494 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
495 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
496 COMPOUND_NAME: Tebuthiuron
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
497 RETENTION_TIME: 4.241355
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
498 PRECURSOR_MZ: 229.1121
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
499 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
500 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
501 NUM PEAKS: 9
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
502 88.0219 230604.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
503 89.01719 2030070.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
504 101.04233 435137.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
505 116.0279 20609154.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
506 141.04826 319289.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
507 142.04346 1851694.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
508 156.05936 1133851.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
509 157.06721 6762498.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
510 172.09081 12592908.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
511
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
512 SCANNUMBER: 2185
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
513 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
514 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
515 FORMULA: C9H8N4OS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
516 INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
517 SMILES: OC(=Nc1ccccc1)Nc1cnns1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
518 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
519 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
520 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
521 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
522 COMPOUND_NAME: Thidiazuron
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
523 RETENTION_TIME: 4.909884
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
524 PRECURSOR_MZ: 221.0497
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
525 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
526 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
527 NUM PEAKS: 7
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
528 92.04957 154355.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
529 94.0652 188105.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
530 95.04929 172328.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
531 102.0123 2547264.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
532 105.04477 127605.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
533 120.04464 76344.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
534 127.99126 615346.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
535
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
536 SCANNUMBER: 2307
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
537 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
538 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
539 FORMULA: C11H15NO2S
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
540 INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
541 SMILES: CCSCc1ccccc1OC(=NC)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
542 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
543 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
544 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
545 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
546 COMPOUND_NAME: Ethiofencarb
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
547 RETENTION_TIME: 5.074083
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
548 PRECURSOR_MZ: 226.09
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
549 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
550 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
551 NUM PEAKS: 6
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
552 95.04929 42106.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
553 105.04477 32913.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
554 107.04936 243964.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
555 120.08101 4266.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
556 134.0966 5759.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
557 147.93529 2678.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
558
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
559 SCANNUMBER: 2724
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
560 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
561 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
562 FORMULA: C11H15NO2S
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
563 INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
564 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
565 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
566 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
567 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
568 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
569 COMPOUND_NAME: Methiocarb
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
570 RETENTION_TIME: 6.352629
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
571 PRECURSOR_MZ: 226.0899
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
572 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
573 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
574 NUM PEAKS: 4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
575 121.06488 799606.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
576 122.07284 96691.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
577 169.06853 4882474.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
578 226.08951 145633.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
579
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
580 SCANNUMBER: 1753
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
581 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
582 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
583 FORMULA: C12H15NO3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
584 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
585 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
586 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
587 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
588 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
589 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
590 COMPOUND_NAME: Carbofuran
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
591 RETENTION_TIME: 4.14677
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
592 PRECURSOR_MZ: 222.1128
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
593 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
594 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
595 NUM PEAKS: 10
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
596 91.05442 804154.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
597 95.04929 737907.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
598 105.03379 225770.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
599 105.04506 153330.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
600 111.04436 105844.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
601 119.04944 164758.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
602 119.0857 227890.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
603 123.04434 10121862.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
604 137.05997 448261.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
605 147.08089 104307.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
606
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
607 SCANNUMBER: 4866
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
608 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
609 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
610 FORMULA: C15H15N2O2Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
611 INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
612 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
613 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
614 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
615 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
616 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
617 COMPOUND_NAME: Chloroxuron
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
618 RETENTION_TIME: 6.824893
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
619 PRECURSOR_MZ: 291.09
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
620 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
621 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
622 NUM PEAKS: 34
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
623 94.04169 27706.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
624 98.99973 58512.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
625 106.06546 243512.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
626 118.06519 562204.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
627 119.07315 45536.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
628 120.081 78773.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
629 126.99488 83528.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
630 128.06239 310868.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
631 129.01042 87060.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
632 139.00583 288886.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
633 145.0649 99810.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
634 146.06033 24021.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
635 147.06796 35662.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
636 149.01559 36207.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
637 152.00261 21619.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
638 154.06534 101982.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
639 155.06065 198243.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
640 155.07309 108829.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
641 163.03091 1196885.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
642 163.08679 138657.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
643 164.09476 19883.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
644 168.05711 61850.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
645 173.50755 33783.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
646 175.03131 42262.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
647 182.05989 34322.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
648 183.06813 160230.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
649 190.04181 279261.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
650 191.02574 49125.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
651 211.06313 28451.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
652 218.03699 1977628.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
653 219.04449 20961.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
654 233.15379 75598.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
655 246.03224 40845.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
656 249.18484 96150.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
657
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
658 SCANNUMBER: 2586
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
659 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
660 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
661 FORMULA: C10H13N2OCl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
662 INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
663 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
664 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
665 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
666 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
667 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
668 COMPOUND_NAME: Chlortoluron
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
669 RETENTION_TIME: 5.193264
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
670 PRECURSOR_MZ: 213.0795
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
671 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
672 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
673 NUM PEAKS: 14
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
674 89.03883 57032.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
675 95.04929 125786.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
676 96.04461 17062.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
677 98.99973 31149.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
678 104.04956 355337.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
679 105.04477 72262.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
680 105.05748 49060.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
681 113.01541 282031.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
682 125.01533 380427.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
683 132.04463 44913.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
684 133.05254 86668.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
685 140.02612 1662428.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
686 153.02165 91587.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
687 168.02145 83345.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
688
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
689 SCANNUMBER: 2273
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
690 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
691 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
692 FORMULA: C11H22N2O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
693 INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
694 SMILES: CN(C(=NC1CCCCCCC1)O)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
695 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
696 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
697 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
698 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
699 COMPOUND_NAME: Cycluron
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
700 RETENTION_TIME: 5.00998
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
701 PRECURSOR_MZ: 199.1809
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
702 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
703 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
704 NUM PEAKS: 4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
705 89.07108 1303776.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
706 111.11694 18709.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
707 147.92079 14411.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
708 147.93768 15209.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
709
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
710 SCANNUMBER: 3582
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
711 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
712 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
713 FORMULA: C14H21NO4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
714 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
715 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
716 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
717 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
718 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
719 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
720 COMPOUND_NAME: Diethofencarb
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
721 RETENTION_TIME: 6.124817
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
722 PRECURSOR_MZ: 268.1547
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
723 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
724 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
725 NUM PEAKS: 7
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
726 152.07103 98482.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
727 180.06563 117586.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
728 180.10194 441784.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
729 198.0762 507187.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
730 208.09682 172166.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
731 226.10776 6612320.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
732 268.15411 115526.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
733
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
734 SCANNUMBER: 5619
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
735 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
736 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
737 FORMULA: C14H9N2O2ClF2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
738 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
739 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
740 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
741 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
742 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
743 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
744 COMPOUND_NAME: Diflubenzuron
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
745 RETENTION_TIME: 6.959446
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
746 PRECURSOR_MZ: 311.0396
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
747 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
748 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
749 NUM PEAKS: 3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
750 141.01498 340685.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
751 158.04167 9035608.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
752 311.03952 2283440.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
753
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
754 SCANNUMBER: 3192
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
755 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
756 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
757 FORMULA: C9H10N2OCl2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
758 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
759 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
760 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
761 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
762 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
763 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
764 COMPOUND_NAME: Diuron
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
765 RETENTION_TIME: 5.711479
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
766 PRECURSOR_MZ: 233.0248
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
767 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
768 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
769 NUM PEAKS: 8
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
770 123.99487 30141.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
771 125.00295 82231.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
772 132.96072 233186.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
773 151.03258 25890.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
774 152.99777 66942.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
775 159.97182 940217.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
776 172.96721 73012.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
777 187.96654 38425.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
778
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
779 SCANNUMBER: 1320
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
780 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
781 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
782 FORMULA: C11H13NO4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
783 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
784 SMILES: CN=C(Oc1ccccc1C1OCCO1)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
785 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
786 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
787 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
788 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
789 COMPOUND_NAME: Dioxacarb
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
790 RETENTION_TIME: 2.808769
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
791 PRECURSOR_MZ: 224.092
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
792 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
793 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
794 NUM PEAKS: 6
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
795 95.04929 26554.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
796 123.04434 805609.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
797 162.05486 264649.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
798 167.07042 1519113.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
799 208.95668 21966.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
800 224.12801 18664.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
801
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
802 SCANNUMBER: 1667
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
803 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
804 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
805 FORMULA: C11H13NO4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
806 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
807 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
808 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
809 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
810 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
811 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
812 COMPOUND_NAME: Bendiocarb
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
813 RETENTION_TIME: 4.036841
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
814 PRECURSOR_MZ: 224.092
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
815 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
816 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
817 NUM PEAKS: 4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
818 109.02843 576717.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
819 167.07042 2075283.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
820 224.092 50305.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
821 224.12801 22894.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
822
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
823 SCANNUMBER: 2735
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
824 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
825 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
826 FORMULA: C12H17NO2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
827 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
828 SMILES: CCC(c1ccccc1OC(=NC)O)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
829 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
830 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
831 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
832 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
833 COMPOUND_NAME: Fenobucarb
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
834 RETENTION_TIME: 5.279047
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
835 PRECURSOR_MZ: 208.1339
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
836 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
837 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
838 NUM PEAKS: 5
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
839 95.04929 2304002.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
840 151.1118 339052.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
841 152.07103 1283617.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
842 208.13309 261671.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
843 208.15242 67196.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
844
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
845 SCANNUMBER: 7794
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
846 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
847 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
848 FORMULA: C21H11N2O3ClF6
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
849 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
850 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
851 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
852 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
853 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
854 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
855 COMPOUND_NAME: Flufenoxuron
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
856 RETENTION_TIME: 7.258582
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
857 PRECURSOR_MZ: 489.044
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
858 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
859 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
860 NUM PEAKS: 9
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
861 140.03102 198040.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
862 141.01498 8731300.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
863 141.02489 125031.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
864 158.04167 5469943.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
865 306.03055 226666.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
866 326.76685 460767.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
867 328.76389 301405.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
868 407.68225 401379.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
869 409.68002 103253.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
870
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
871 SCANNUMBER: 1879
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
872 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
873 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
874 FORMULA: C10H11N2OF3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
875 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
876 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
877 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
878 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
879 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
880 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
881 COMPOUND_NAME: Fluometuron
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
882 RETENTION_TIME: 4.295248
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
883 PRECURSOR_MZ: 233.0903
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
884 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
885 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
886 NUM PEAKS: 14
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
887 133.02617 72647.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
888 140.03056 412576.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
889 141.02579 30382.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
890 145.02599 1001995.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
891 148.03093 43335.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
892 160.03375 16242.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
893 160.037 1435798.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
894 163.0365 19807.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
895 168.02554 576288.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
896 173.03194 272722.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
897 173.50755 34131.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
898 178.04784 113811.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
899 188.03226 109696.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
900 192.06305 82452.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
901
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
902 SCANNUMBER: 3521
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
903 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
904 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
905 FORMULA: C12H10N3OCl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
906 INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
907 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
908 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
909 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
910 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
911 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
912 COMPOUND_NAME: Forchlorfenuron
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
913 RETENTION_TIME: 6.068144
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
914 PRECURSOR_MZ: 248.0593
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
915 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
916 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
917 NUM PEAKS: 6
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
918 93.04498 1144138.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
919 94.06544 222850.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
920 111.05567 15214406.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
921 129.02182 20609304.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
922 137.03458 1954463.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
923 155.00107 2962225.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
924
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
925 SCANNUMBER: 1109
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
926 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
927 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
928 FORMULA: C12H15NO4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
929 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
930 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
931 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
932 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
933 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
934 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
935 COMPOUND_NAME: 3-Hydroxycarbofuran
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
936 RETENTION_TIME: 2.534817
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
937 PRECURSOR_MZ: 238.1075
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
938 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
939 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
940 NUM PEAKS: 7
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
941 135.08051 61121.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
942 163.07562 1270756.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
943 181.08611 3459316.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
944 207.06541 67306.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
945 208.95668 38515.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
946 220.09669 446913.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
947 238.10802 398788.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
948
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
949 SCANNUMBER: 7519
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
950 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
951 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
952 FORMULA: C22H17N3O7ClF3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
953 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
954 SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
955 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
956 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
957 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
958 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
959 COMPOUND_NAME: Indoxacarb
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
960 RETENTION_TIME: 7.23968
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
961 PRECURSOR_MZ: 528.0795
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
962 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
963 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
964 NUM PEAKS: 38
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
965 104.04956 303700.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
966 127.04175 99545.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
967 128.06201 117126.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
968 132.04463 290691.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
969 134.0237 264912.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
970 137.0152 94534.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
971 142.06526 75186.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
972 149.01559 214826.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
973 150.0106 1405054.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
974 155.06065 232073.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
975 160.05058 254333.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
976 162.01057 1521152.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
977 163.01862 86648.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
978 163.03091 132653.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
979 164.02652 208730.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
980 165.03412 90438.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
981 167.0258 357529.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
982 168.02145 1690027.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
983 174.99464 101678.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
984 177.01054 92638.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
985 177.03394 231314.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
986 179.02611 358184.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
987 180.02089 413839.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
988 182.03682 119810.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
989 189.02151 643960.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
990 190.00526 1446936.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
991 190.04744 486518.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
992 194.03688 93119.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
993 195.02061 551503.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
994 203.01863 7362278.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
995 204.00897 308332.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
996 207.02065 269934.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
997 208.01628 221573.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
998 215.04312 81774.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
999 217.01668 489943.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1000 218.04218 536326.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1001 219.03232 457473.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1002 223.01553 87858.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1003
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1004 SCANNUMBER: 3798
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1005 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1006 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1007 FORMULA: C18H28N2O3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1008 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1009 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1010 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1011 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1012 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1013 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1014 COMPOUND_NAME: Iprovalicarb
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1015 RETENTION_TIME: 6.291288
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1016 PRECURSOR_MZ: 321.218
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1017 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1018 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1019 NUM PEAKS: 9
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1020 116.07085 2061421.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1021 117.10262 213026.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1022 119.0857 8088768.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1023 144.06569 976637.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1024 158.11795 349762.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1025 161.09248 110448.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1026 186.11298 1809182.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1027 203.13902 3619220.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1028 321.21719 658523.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1029
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1030 SCANNUMBER: 2221
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1031 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1032 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1033 FORMULA: C12H18N2O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1034 INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1035 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1036 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1037 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1038 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1039 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1040 COMPOUND_NAME: Isoproturon
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1041 RETENTION_TIME: 4.953308
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1042 PRECURSOR_MZ: 207.1494
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1043 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1044 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1045 NUM PEAKS: 27
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1046 91.05442 804905.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1047 92.04957 254047.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1048 93.0575 33128.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1049 93.07003 116103.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1050 94.06519 63492.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1051 95.04929 164116.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1052 103.05439 51947.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1053 104.0621 43995.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1054 105.04477 78368.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1055 105.06991 101627.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1056 106.06517 86652.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1057 107.08415 19657.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1058 107.08563 575392.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1059 108.08108 26529.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1060 109.0651 34575.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1061 115.05431 109513.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1062 117.06998 312366.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1063 118.06519 123299.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1064 119.0606 36796.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1065 119.07315 606574.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1066 120.04464 242145.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1067 132.08089 72884.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1068 134.0966 1730390.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1069 137.09615 58215.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1070 147.0919 129941.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1071 162.09142 42617.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1072 165.10242 74899.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1073
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1074 SCANNUMBER: 3991
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1075 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1076 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1077 FORMULA: C9H10N2O2Cl2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1078 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1079 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1080 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1081 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1082 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1083 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1084 COMPOUND_NAME: Linuron
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1085 RETENTION_TIME: 6.428301
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1086 PRECURSOR_MZ: 249.0202
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1087 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1088 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1089 NUM PEAKS: 17
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1090 123.99524 160993.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1091 125.00295 934482.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1092 126.01085 53171.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1093 127.0187 34132.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1094 132.96072 2098030.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1095 133.96875 42332.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1096 142.00574 58394.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1097 153.02165 907640.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1098 154.02942 31975.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1099 159.97182 1453641.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1100 160.97951 1564652.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1101 165.02161 76894.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1102 167.0009 34764.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1103 173.98759 32777.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1104 181.0168 457538.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1105 182.02429 570846.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1106 216.99352 182540.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1107
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1108 SCANNUMBER: 2948
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1109 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1110 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1111 FORMULA: C9H11N2O2Br
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1112 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1113 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1114 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1115 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1116 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1117 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1118 COMPOUND_NAME: Metobromuron
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1119 RETENTION_TIME: 5.555997
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1120 PRECURSOR_MZ: 259.0081
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1121 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1122 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1123 NUM PEAKS: 15
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1124 90.03403 60649.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1125 91.04183 2389714.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1126 92.04957 214805.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1127 93.0575 47461.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1128 110.06014 105724.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1129 119.0606 1438162.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1130 120.06829 52547.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1131 131.06062 84354.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1132 142.94916 1281698.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1133 147.05553 745419.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1134 148.06332 717928.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1135 169.95995 3654354.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1136 170.96819 2866842.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1137 183.97557 70285.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1138 226.98169 352678.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1139
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1140 SCANNUMBER: 2345
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1141 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1142 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1143 FORMULA: C9H11N2O2Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1144 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1145 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1146 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1147 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1148 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1149 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1150 COMPOUND_NAME: Monolinuron
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1151 RETENTION_TIME: 5.086284
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1152 PRECURSOR_MZ: 215.0587
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1153 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1154 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1155 NUM PEAKS: 16
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1156 90.03403 245033.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1157 91.04183 266487.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1158 92.0498 149734.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1159 93.0575 65470.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1160 98.99973 5081895.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1161 100.00744 171810.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1162 119.0606 1725493.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1163 120.06829 76212.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1164 126.01085 4292995.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1165 127.01831 4179362.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1166 131.06062 91755.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1167 140.02657 95768.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1168 141.02174 52283.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1169 147.05553 873918.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1170 148.06332 1071865.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1171 183.03224 448058.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1172
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1173 SCANNUMBER: 6056
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1174 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1175 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1176 FORMULA: C17H19NO4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1177 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1178 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1179 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1180 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1181 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1182 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1183 COMPOUND_NAME: Fenoxycarb
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1184 RETENTION_TIME: 7.007411
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1185 PRECURSOR_MZ: 302.1392
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1186 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1187 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1188 NUM PEAKS: 4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1189 88.03963 3398675.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1190 116.07085 7870537.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1191 256.09756 3714539.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1192 302.13986 4154405.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1193
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1194 SCANNUMBER: 1173
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1195 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1196 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1197 FORMULA: C9H12N2O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1198 INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1199 SMILES: CN(C(=Nc1ccccc1)O)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1200 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1201 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1202 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1203 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1204 COMPOUND_NAME: Fenuron
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1205 RETENTION_TIME: 2.603287
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1206 PRECURSOR_MZ: 165.1026
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1207 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1208 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1209 NUM PEAKS: 8
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1210 90.94795 13666.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1211 92.04957 465012.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1212 93.0575 10288.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1213 95.0478 10698.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1214 95.04929 620773.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1215 104.96333 7099.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1216 105.04477 391134.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1217 120.04464 89335.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1218
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1219 SCANNUMBER: 2001
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1220 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1221 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1222 FORMULA: C11H15NO2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1223 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1224 SMILES: CN=C(Oc1ccccc1C(C)C)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1225 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1226 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1227 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1228 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1229 COMPOUND_NAME: Isoprocarb
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1230 RETENTION_TIME: 4.552796
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1231 PRECURSOR_MZ: 194.1181
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1232 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1233 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1234 NUM PEAKS: 4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1235 95.04929 1741248.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1236 137.09615 1255669.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1237 152.07103 658146.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1238 194.11743 393850.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1239
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1240 SCANNUMBER: 8910
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1241 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1242 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1243 FORMULA: C19H18N3O4Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1244 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1245 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1246 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1247 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1248 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1249 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1250 COMPOUND_NAME: Pyraclostrobin
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1251 RETENTION_TIME: 7.421628
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1252 PRECURSOR_MZ: 388.107
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1253 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1254 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1255 NUM PEAKS: 11
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1256 162.0554 983545.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1257 163.06332 1950324.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1258 164.07108 4818863.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1259 194.08186 23217608.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1260 296.05423 282175.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1261 296.05969 5986147.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1262 324.05402 1024635.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1263 356.07611 701579.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1264 356.08151 2958382.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1265 357.08807 317478.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1266 388.10776 6476718.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1267
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1268 SCANNUMBER: 3358
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1269 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1270 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1271 FORMULA: C14H20N2O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1272 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1273 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1274 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1275 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1276 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1277 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1278 COMPOUND_NAME: Siduron_1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1279 RETENTION_TIME: 5.922128
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1280 PRECURSOR_MZ: 233.1652
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1281 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1282 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1283 NUM PEAKS: 8
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1284 92.0498 933541.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1285 93.0575 170423.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1286 94.06544 14211722.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1287 95.04929 2073643.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1288 97.10134 599721.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1289 105.04506 1075144.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1290 120.04464 1602718.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1291 137.07117 1760320.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1292
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1293 SCANNUMBER: 3451
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1294 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1295 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1296 FORMULA: C14H20N2O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1297 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1298 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1299 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1300 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1301 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1302 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1303 COMPOUND_NAME: Siduron_2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1304 RETENTION_TIME: 6.048454
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1305 PRECURSOR_MZ: 233.1654
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1306 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1307 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1308 NUM PEAKS: 8
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1309 92.04957 227079.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1310 93.0575 48287.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1311 94.06519 3308508.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1312 95.04929 491391.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1313 97.10134 147324.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1314 105.04477 331107.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1315 120.04464 414038.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1316 137.07117 494688.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1317
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1318 SCANNUMBER: 6489
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1319 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1320 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1321 FORMULA: C12H16NOClS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1322 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1323 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1324 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1325 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1326 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1327 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1328 COMPOUND_NAME: Thiobencarb
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1329 RETENTION_TIME: 7.094566
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1330 PRECURSOR_MZ: 258.0717
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1331 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1332 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1333 NUM PEAKS: 3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1334 89.03883 1114558.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1335 98.99973 585236.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1336 125.01533 28327212.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1337
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1338 SCANNUMBER: 5946
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1339 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1340 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1341 FORMULA: C15H10N2O3ClF3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1342 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1343 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1344 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1345 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1346 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1347 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1348 COMPOUND_NAME: Triflumuron
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1349 RETENTION_TIME: 6.978649
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1350 PRECURSOR_MZ: 359.0412
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1351 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1352 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1353 NUM PEAKS: 7
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1354 113.01541 658622.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1355 129.01042 138249.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1356 138.011 140957.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1357 138.99484 9851099.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1358 139.00452 474854.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1359 156.02116 3353307.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1360 178.04784 200379.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1361
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1362 SCANNUMBER: 3629
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1363 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1364 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1365 FORMULA: C10H13NO2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1366 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1367 SMILES: CC(OC(=Nc1ccccc1)O)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1368 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1369 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1370 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1371 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1372 COMPOUND_NAME: Propham
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1373 RETENTION_TIME: 6.134321
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1374 PRECURSOR_MZ: 180.1022
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1375 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1376 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1377 NUM PEAKS: 13
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1378 91.05442 8291.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1379 93.0575 2806.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1380 95.04929 8647.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1381 96.04461 67785.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1382 97.02845 206258.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1383 105.0335 4841.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1384 105.04477 6538.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1385 106.02882 185730.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1386 109.02843 2611.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1387 117.0574 2236.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1388 124.03935 187312.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1389 134.0237 14609.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1390 152.0343 3135.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1391
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1392 SCANNUMBER: 1562
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1393 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1394 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1395 FORMULA: C11H15NO3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1396 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1397 SMILES: CN=C(Oc1ccccc1OC(C)C)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1398 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1399 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1400 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1401 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1402 COMPOUND_NAME: Propoxur
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1403 RETENTION_TIME: 3.894733
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1404 PRECURSOR_MZ: 210.1129
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1405 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1406 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1407 NUM PEAKS: 6
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1408 93.03366 11976.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1409 111.04436 1112660.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1410 153.09126 254920.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1411 168.06589 785437.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1412 199.97662 26875.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1413 210.11256 38244.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1414
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1415 SCANNUMBER: 4942
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1416 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1417 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1418 FORMULA: C12H16N2OCl2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1419 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1420 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1421 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1422 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1423 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1424 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1425 COMPOUND_NAME: Neburon
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1426 RETENTION_TIME: 6.834164
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1427 PRECURSOR_MZ: 275.0721
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1428 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1429 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1430 NUM PEAKS: 12
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1431 88.11217 614563.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1432 114.09161 31817.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1433 123.99487 30163.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1434 125.00258 66386.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1435 127.01831 315476.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1436 132.96072 198326.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1437 152.99777 149347.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1438 159.97182 1502459.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1439 161.98734 127589.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1440 172.9666 45053.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1441 173.50816 20256.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1442 187.96652 106090.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1443
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1444 SCANNUMBER: 1410
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1445 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1446 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1447 FORMULA: C11H18N4O2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1448 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1449 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1450 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1451 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1452 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1453 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1454 COMPOUND_NAME: Pirimicarb
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1455 RETENTION_TIME: 2.886323
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1456 PRECURSOR_MZ: 239.1508
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1457 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1458 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1459 NUM PEAKS: 16
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1460 85.07622 1062158.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1461 94.05271 17085.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1462 109.07641 1234692.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1463 123.0557 18419.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1464 124.06345 155955.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1465 137.07117 726268.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1466 138.0789 659866.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1467 139.08681 37108.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1468 150.10287 446134.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1469 152.08211 433568.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1470 166.09756 38582.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1471 167.10577 250650.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1472 168.11327 14402.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1473 180.11363 53047.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1474 182.12914 1046026.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1475 195.16029 68565.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1476
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1477 SCANNUMBER: 3089
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1478 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1479 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1480 FORMULA: C12H17NO2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1481 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1482 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1483 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1484 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1485 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1486 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1487 COMPOUND_NAME: Promecarb
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1488 RETENTION_TIME: 5.65392
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1489 PRECURSOR_MZ: 208.1339
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1490 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1491 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1492 NUM PEAKS: 3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1493 109.0651 1911986.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1494 151.1118 3833728.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1495 208.13309 173991.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1496
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1497 SCANNUMBER: 2984
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1498 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1499 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1500 FORMULA: C9H17N5S
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1501 INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1502 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1503 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1504 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1505 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1506 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1507 COMPOUND_NAME: Ametryn
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1508 RETENTION_TIME: 4.38309
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1509 PRECURSOR_MZ: 228.1282
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1510 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1511 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1512 NUM PEAKS: 15
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1513 85.05116 494786.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1514 91.03273 2410460.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1515 96.05421 57071.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1516 96.05572 4102907.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1517 102.03746 125646.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1518 110.04619 527391.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1519 113.08218 433234.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1520 116.0279 3479269.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1521 138.07761 1659836.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1522 140.09331 43027.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1523 144.05919 1428619.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1524 158.04967 1355067.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1525 184.06534 61690.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1526 186.08095 4152044.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1527 228.12772 94575.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1528
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1529 SCANNUMBER: 7002
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1530 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1531 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1532 FORMULA: C22H17N3O5
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1533 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1534 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1535 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1536 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1537 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1538 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1539 COMPOUND_NAME: Azoxystrobin
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1540 RETENTION_TIME: 6.9269
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1541 PRECURSOR_MZ: 404.1249
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1542 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1543 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1544 NUM PEAKS: 46
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1545 120.04499 298934.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1546 129.04543 475852.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1547 130.0406 263606.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1548 133.05293 386291.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1549 134.06076 1413032.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1550 141.04556 164042.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1551 143.06114 793237.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1552 145.02927 438571.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1553 145.0527 469026.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1554 155.06116 174099.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1555 156.04523 1265874.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1556 169.04019 657911.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1557 170.04799 171763.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1558 171.03239 360415.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1559 171.05582 571918.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1560 172.03992 1796369.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1561 173.04782 282353.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1562 177.05542 349400.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1563 182.04868 292236.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1564 182.0724 305597.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1565 183.05617 4029271.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1566 199.05089 723420.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1567 200.03506 1025293.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1568 201.04263 1807636.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1569 201.06636 510108.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1570 210.04311 1974682.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1571 210.0668 342264.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1572 211.05078 355209.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1573 216.06657 1168439.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1574 246.07988 182890.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1575 272.0834 1282380.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1576 273.06769 795436.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1577 273.0907 1168355.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1578 274.07443 221912.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1579 275.08304 260482.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1580 287.08322 453884.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1581 288.06744 172169.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1582 300.07855 1244681.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1583 301.08551 3241347.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1584 312.07855 219216.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1585 315.10245 205186.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1586 316.10916 292099.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1587 328.07382 3766201.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1588 329.08087 15964814.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1589 344.10461 2718360.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1590 372.10004 167044.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1591
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1592 SCANNUMBER: 7850
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1593 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1594 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1595 FORMULA: C20H23NO3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1596 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1597 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1598 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1599 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1600 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1601 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1602 COMPOUND_NAME: Benalaxyl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1603 RETENTION_TIME: 7.079875
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1604 PRECURSOR_MZ: 326.1756
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1605 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1606 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1607 NUM PEAKS: 8
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1608 91.05441 11560916.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1609 105.0702 367839.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1610 106.06546 647312.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1611 120.081 385637.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1612 121.08883 11501126.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1613 122.09673 517871.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1614 133.08878 546024.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1615 148.11217 23207426.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1616
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1617 SCANNUMBER: 6328
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1618 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1619 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1620 FORMULA: C18H12N2OCl2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1621 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1622 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1623 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1624 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1625 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1626 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1627 COMPOUND_NAME: Boscalid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1628 RETENTION_TIME: 6.811709
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1629 PRECURSOR_MZ: 343.0408
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1630 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1631 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1632 NUM PEAKS: 27
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1633 96.04461 588528.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1634 111.99506 131288.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1635 112.03961 562594.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1636 114.01087 183518.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1637 130.00558 256565.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1638 139.99011 1220289.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1639 152.06248 66998.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1640 216.08105 60699.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1641 227.07349 93814.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1642 228.08148 96430.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1643 229.08876 93365.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1644 230.03716 77307.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1645 238.04195 58994.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1646 242.08464 181011.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1647 243.09259 680474.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1648 244.09969 317520.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1649 253.07672 424600.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1650 254.08458 657164.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1651 264.05807 118437.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1652 270.07944 187992.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1653 271.08762 5868577.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1654 272.09424 5476461.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1655 279.0686 68522.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1656 289.05276 1245064.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1657 305.04871 107573.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1658 306.05643 72921.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1659 307.06335 2958245.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1660
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1661 SCANNUMBER: 2756
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1662 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1663 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1664 FORMULA: C12H16N2O3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1665 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1666 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1667 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1668 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1669 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1670 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1671 COMPOUND_NAME: Carbetamide
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1672 RETENTION_TIME: 3.923062
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1673 PRECURSOR_MZ: 237.1238
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1674 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1675 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1676 NUM PEAKS: 12
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1677 85.07622 86855.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1678 100.07591 86451.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1679 118.08654 1614784.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1680 120.04464 757563.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1681 126.01047 99599.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1682 138.05496 54640.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1683 144.06567 88684.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1684 164.0705 45687.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1685 192.0659 2143350.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1686 237.07993 102575.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1687 237.09068 314588.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1688 237.12401 187935.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1689
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1690 SCANNUMBER: 6914
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1691 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1692 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1693 FORMULA: C15H14N3O3Cl2F3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1694 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1695 SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1696 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1697 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1698 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1699 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1700 COMPOUND_NAME: Carfentrazone ethyl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1701 RETENTION_TIME: 6.898515
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1702 PRECURSOR_MZ: 412.045
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1703 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1704 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1705 NUM PEAKS: 75
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1706 87.03558 102938.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1707 92.03108 108928.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1708 140.99028 93612.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1709 168.00159 290200.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1710 168.98535 256214.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1711 169.00954 280404.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1712 169.99326 139258.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1713 176.0387 59605.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1714 176.96758 2472383.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1715 183.0123 267100.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1716 183.99632 81664.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1717 186.01216 91455.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1718 194.98845 136592.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1719 195.99637 326492.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1720 197.00471 52605.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1721 201.9623 154634.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1722 203.97847 447264.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1723 204.96245 1832179.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1724 206.02895 92544.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1725 207.03662 171674.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1726 209.02803 384802.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1727 209.99982 113563.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1728 211.00719 472507.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1729 212.01517 66934.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1730 213.00288 312895.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1731 214.01096 51013.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1732 215.02534 55407.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1733 220.9915 95557.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1734 221.97609 58129.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1735 222.00006 181469.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1736 223.00748 74723.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1737 223.9912 1241221.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1738 226.03568 99992.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1739 227.98999 56867.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1740 228.9734 154659.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1741 228.99759 849754.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1742 229.9576 291454.0
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recetox
parents:
diff changeset
1743 230.96507 364210.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1744 231.97353 309882.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1745 232.98094 634253.0
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recetox
parents:
diff changeset
1746 233.00957 190835.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1747 233.99303 64478.0
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recetox
parents:
diff changeset
1748 236.01566 50291.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1749 239.00291 79639.0
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recetox
parents:
diff changeset
1750 240.99757 4112806.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1751 242.00581 1279056.0
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recetox
parents:
diff changeset
1752 246.98367 100821.0
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recetox
parents:
diff changeset
1753 248.98016 83634.0
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recetox
parents:
diff changeset
1754 248.9865 48588.0
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recetox
parents:
diff changeset
1755 249.9944 112801.0
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recetox
parents:
diff changeset
1756 251.02658 84213.0
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recetox
parents:
diff changeset
1757 252.03403 720952.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1758 256.96869 464576.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1759 257.95212 120792.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1760 258.96021 600062.0
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recetox
parents:
diff changeset
1761 261.00433 486923.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1762 268.00449 56951.0
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recetox
parents:
diff changeset
1763 268.99277 70677.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1764 270.00082 107703.0
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recetox
parents:
diff changeset
1765 270.98462 439596.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1766 274.97897 367619.0
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recetox
parents:
diff changeset
1767 276.97476 4577284.0
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recetox
parents:
diff changeset
1768 280.02945 127558.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1769 282.0246 396042.0
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recetox
parents:
diff changeset
1770 284.96323 117220.0
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recetox
parents:
diff changeset
1771 288.01102 1894072.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1772 290.03122 319337.0
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recetox
parents:
diff changeset
1773 298.97946 85527.0
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recetox
parents:
diff changeset
1774 302.03137 2921622.0
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recetox
parents:
diff changeset
1775 303.0383 181158.0
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recetox
parents:
diff changeset
1776 316.00662 372285.0
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recetox
parents:
diff changeset
1777 318.00153 484008.0
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recetox
parents:
diff changeset
1778 320.04153 58056.0
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recetox
parents:
diff changeset
1779 338.00775 410316.0
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recetox
parents:
diff changeset
1780 345.99677 2618042.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1781
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recetox
parents:
diff changeset
1782 SCANNUMBER: 5260
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1783 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1784 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1785 FORMULA: C18H14N5O2BrCl2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1786 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1787 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1788 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1789 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1790 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1791 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1792 COMPOUND_NAME: Chlorantraniliprole
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1793 RETENTION_TIME: 6.589343
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1794 PRECURSOR_MZ: 481.9785
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1795 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1796 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1797 NUM PEAKS: 4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1798 283.92297 5735542.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1799 450.93774 4907420.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1800 463.96796 71876.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1801 481.97949 1501231.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1802
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1803 SCANNUMBER: 9818
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1804 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1805 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1806 FORMULA: C14H8N4Cl2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1807 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1808 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1809 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1810 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1811 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1812 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1813 COMPOUND_NAME: Clofentezine
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1814 RETENTION_TIME: 7.397017
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1815 PRECURSOR_MZ: 303.0207
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1816 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1817 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1818 NUM PEAKS: 5
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1819 92.0498 44376.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1820 102.03414 382179.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1821 120.04463 495630.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1822 130.04021 2783936.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1823 138.01057 2494447.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1824
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1825 SCANNUMBER: 5584
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1826 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1827 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1828 FORMULA: C14H15N3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1829 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1830 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1831 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1832 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1833 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1834 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1835 COMPOUND_NAME: Cyprodinil
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1836 RETENTION_TIME: 6.669806
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1837 PRECURSOR_MZ: 226.1346
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1838 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1839 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1840 NUM PEAKS: 68
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1841 89.03882 250501.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1842 91.05441 2917894.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1843 92.0498 1832571.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1844 92.06236 327913.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1845 93.0575 7935048.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1846 94.06544 551055.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1847 95.04928 1106686.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1848 104.04984 578815.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1849 105.04505 751939.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1850 106.06546 3348979.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1851 107.07314 366893.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1852 108.06842 996581.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1853 108.08108 5293585.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1854 109.0761 435067.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1855 110.06014 373109.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1856 115.0543 340655.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1857 116.0497 1136768.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1858 117.0574 936588.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1859 118.05279 3491518.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1860 118.06519 1243941.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1861 119.06059 3591314.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1862 123.09197 364628.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1863 124.07606 563904.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1864 130.06528 192669.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1865 131.06062 1377516.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1866 132.06825 1932161.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1867 133.07642 3211678.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1868 134.06033 753709.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1869 142.06525 584454.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1870 143.06068 1778669.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1871 143.07307 279220.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1872 144.05594 191195.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1873 144.08099 2104332.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1874 145.07616 882365.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1875 149.07127 251299.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1876 156.06825 169085.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1877 157.0762 329957.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1878 158.0838 181590.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1879 159.09198 963940.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1880 165.06998 303199.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1881 167.06058 287846.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1882 167.07332 1087973.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1883 168.06824 523675.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1884 168.08109 896186.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1885 169.07619 575896.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1886 170.0843 204211.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1887 171.09184 238779.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1888 181.07629 410526.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1889 182.08427 540213.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1890 182.09682 243307.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1891 183.07944 619682.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1892 183.09206 583441.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1893 184.08746 1461784.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1894 185.10789 904319.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1895 191.07323 180652.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1896 193.07642 1237200.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1897 194.08405 2240403.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1898 196.08698 270421.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1899 197.09528 430359.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1900 198.10313 664506.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1901 199.11044 212040.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1902 207.0918 1191559.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1903 208.10004 666594.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1904 209.10754 1644491.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1905 210.10275 4134248.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1906 211.11086 699261.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1907 224.1181 912227.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1908 226.13422 16374867.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1909
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1910 SCANNUMBER: 614
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1911 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1912 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1913 FORMULA: C6H10N6
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1914 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1915 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1916 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1917 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1918 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1919 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1920 COMPOUND_NAME: Cyromazine_1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1921 RETENTION_TIME: 0.7250975
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1922 PRECURSOR_MZ: 167.1043
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1923 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1924 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1925 NUM PEAKS: 9
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1926 85.05116 569181.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1927 108.05576 364390.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1928 110.0462 49797.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1929 125.08251 178192.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1930 127.07288 24861.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1931 139.07271 33973.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1932 150.0777 7345.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1933 151.07292 35146.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1934 167.10403 54669.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1935
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1936 SCANNUMBER: 946
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1937 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1938 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1939 FORMULA: C6H10N6
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1940 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1941 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1942 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1943 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1944 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1945 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1946 COMPOUND_NAME: Cyromazine_2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1947 RETENTION_TIME: 1.057777
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1948 PRECURSOR_MZ: 167.1043
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1949 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1950 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1951 NUM PEAKS: 12
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1952 85.05095 323769.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1953 100.08693 5287.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1954 108.05576 223896.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1955 110.0462 30873.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1956 112.06189 4105.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1957 125.08213 95867.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1958 127.07288 11228.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1959 139.07271 22781.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1960 150.0777 3986.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1961 151.07292 16833.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1962 155.01868 3272.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1963 167.10403 33800.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1964
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1965 SCANNUMBER: 7508
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1966 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1967 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1968 FORMULA: C19H22N2O3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1969 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1970 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1971 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1972 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1973 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1974 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1975 COMPOUND_NAME: Dimoxystrobin
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1976 RETENTION_TIME: 7.042906
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1977 PRECURSOR_MZ: 327.1716
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1978 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1979 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1980 NUM PEAKS: 25
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1981 89.03882 267042.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1982 91.05465 1177860.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1983 92.05786 587003.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1984 106.06546 63219.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1985 116.0497 4287725.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1986 117.0574 207058.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1987 118.06553 62777.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1988 121.06523 72575.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1989 121.08883 992075.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1990 122.09238 613096.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1991 134.06033 559976.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1992 135.08092 79495.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1993 148.07639 58182.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1994 148.11266 1671042.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1995 149.10986 53924.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1996 149.11572 1649040.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1997 178.0778 129475.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1998 180.08119 207313.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
1999 193.10162 104706.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2000 194.09711 110382.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2001 195.10469 223024.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2002 221.09647 105352.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2003 222.09152 46935.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2004 222.10396 66419.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2005 223.09956 719508.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2006
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2007 SCANNUMBER: 11226
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2008 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2009 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2010 FORMULA: C20H22N2O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2011 INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2012 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2013 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2014 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2015 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2016 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2017 COMPOUND_NAME: Fenazaquin
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2018 RETENTION_TIME: 7.977267
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2019 PRECURSOR_MZ: 307.1813
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2020 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2021 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2022 NUM PEAKS: 14
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2023 91.05441 199112.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2024 103.05439 73599.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2025 104.04984 64148.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2026 105.0702 917430.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2027 117.06997 181158.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2028 119.0857 712865.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2029 121.10135 76811.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2030 130.02905 143777.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2031 131.08598 2116571.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2032 133.10155 485868.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2033 145.10149 85536.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2034 146.10915 4833104.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2035 147.05551 4215618.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2036 161.13255 3701806.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2037
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2038 SCANNUMBER: 5614
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2039 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2040 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2041 FORMULA: C14H17NO2Cl2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2042 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2043 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2044 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2045 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2046 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2047 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2048 COMPOUND_NAME: Fenhexamid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2049 RETENTION_TIME: 6.679342
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2050 PRECURSOR_MZ: 302.0717
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2051 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2052 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2053 NUM PEAKS: 6
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2054 95.01299 111399.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2055 97.10134 4001007.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2056 142.00574 470488.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2057 143.0134 1124724.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2058 177.98218 162637.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2059 302.0708 49250.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2060
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2061 SCANNUMBER: 10879
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2062 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2063 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2064 FORMULA: C24H27N3O4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2065 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2066 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2067 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2068 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2069 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2070 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2071 COMPOUND_NAME: Fenpyroximate
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2072 RETENTION_TIME: 7.825895
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2073 PRECURSOR_MZ: 422.2081
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2074 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2075 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2076 NUM PEAKS: 90
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2077 91.04206 117996.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2078 91.05465 106024.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2079 92.0498 87696.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2080 93.05774 260654.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2081 94.04169 108699.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2082 95.04953 62385.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2083 95.06073 350683.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2084 96.06861 923552.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2085 104.04984 232471.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2086 106.06546 218843.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2087 107.02439 77423.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2088 107.04966 430579.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2089 109.04004 148437.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2090 110.0716 266167.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2091 111.05566 267693.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2092 112.06348 143921.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2093 113.07121 165810.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2094 117.05774 475621.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2095 118.06553 207059.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2096 121.0638 98676.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2097 121.07632 211577.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2098 122.07175 1015735.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2099 123.05569 588803.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2100 124.05084 136544.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2101 129.05762 234973.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2102 130.06567 646047.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2103 131.06102 64470.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2104 131.07352 162979.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2105 132.04504 124496.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2106 132.06866 204911.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2107 135.04469 1656891.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2108 136.05099 82782.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2109 137.05911 95506.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2110 138.06671 5569473.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2111 139.0507 103856.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2112 141.05769 86459.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2113 142.05298 63910.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2114 142.0657 196862.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2115 143.06068 233150.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2116 143.07355 214610.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2117 144.0448 925002.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2118 144.06847 64229.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2119 144.08099 258802.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2120 145.0527 116335.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2121 145.06537 86828.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2122 145.07661 796518.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2123 146.06033 143788.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2124 146.08401 227348.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2125 155.04976 327910.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2126 155.06065 279544.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2127 156.06877 75745.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2128 157.05295 67758.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2129 157.0614 631707.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2130 157.0762 440265.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2131 158.06033 63862.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2132 158.08434 1135306.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2133 159.06828 1092296.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2134 159.09198 191557.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2135 160.07613 68662.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2136 169.07677 248853.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2137 170.06049 475510.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2138 170.0843 65958.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2139 171.05582 124587.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2140 171.09184 186652.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2141 172.07626 63322.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2142 172.08717 90299.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2143 173.07166 613565.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2144 174.07939 186701.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2145 174.10281 124566.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2146 183.0555 60224.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2147 185.0714 282332.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2148 186.05576 83272.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2149 186.10275 837404.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2150 187.08711 307005.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2151 187.11115 179545.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2152 188.08208 68182.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2153 188.09454 56664.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2154 189.10245 172485.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2155 197.0715 161124.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2156 198.07919 265419.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2157 199.07426 148687.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2158 199.08707 368116.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2159 200.08215 638373.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2160 201.10309 239504.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2161 202.09793 790032.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2162 214.09836 4878472.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2163 215.10576 1548726.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2164 230.09335 285190.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2165 231.10078 772223.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2166 366.14682 271014.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2167
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2168 SCANNUMBER: 1609
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2169 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2170 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2171 FORMULA: C9H6N3OF3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2172 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2173 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2174 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2175 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2176 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2177 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2178 COMPOUND_NAME: Flonicamid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2179 RETENTION_TIME: 1.603478
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2180 PRECURSOR_MZ: 230.054
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2181 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2182 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2183 NUM PEAKS: 22
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2184 98.04052 1513015.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2185 101.01998 130358.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2186 126.03515 270418.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2187 128.0309 1130827.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2188 129.03873 894240.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2189 134.04785 187862.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2190 135.03584 106359.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2191 136.04333 85854.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2192 140.03102 72212.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2193 144.02579 576288.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2194 146.02148 1739781.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2195 147.02966 723489.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2196 148.03722 5717933.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2197 153.04604 178370.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2198 155.04199 750642.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2199 156.02586 62411.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2200 164.03217 431199.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2201 174.01654 1374723.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2202 175.0481 152887.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2203 176.0318 1685318.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2204 183.0369 1014810.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2205 203.04269 761411.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2206
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2207 SCANNUMBER: 7721
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2208 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2209 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2210 FORMULA: C21H16N4O5ClF
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2211 INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2212 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2213 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2214 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2215 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2216 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2217 COMPOUND_NAME: Fluoxastrobin
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2218 RETENTION_TIME: 7.061409
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2219 PRECURSOR_MZ: 459.0882
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2220 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2221 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2222 NUM PEAKS: 85
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2223 90.03426 262008.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2224 93.0339 81235.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2225 95.04953 126363.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2226 104.04984 132927.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2227 105.04505 96553.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2228 106.02911 119639.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2229 111.04436 132213.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2230 118.05279 109270.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2231 119.03689 143696.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2232 120.04464 501451.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2233 122.04026 150489.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2234 129.01041 330269.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2235 129.04503 292390.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2236 130.02905 326516.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2237 130.04021 649052.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2238 132.04463 118853.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2239 134.04034 93930.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2240 138.011 2207225.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2241 138.99483 184424.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2242 139.00627 992155.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2243 144.03229 102927.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2244 145.04005 956703.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2245 150.03526 1178492.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2246 151.00616 106379.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2247 154.04019 85122.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2248 157.04028 88434.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2249 159.036 96008.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2250 160.02722 141264.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2251 160.04352 103289.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2252 161.03488 323066.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2253 162.03548 140596.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2254 162.04268 203634.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2255 162.0554 114359.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2256 163.00633 194952.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2257 163.05046 168483.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2258 164.03441 768408.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2259 168.00159 464518.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2260 170.03549 190735.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2261 175.03069 390492.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2262 176.0387 156295.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2263 178.02998 1064297.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2264 179.00104 397625.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2265 183.99632 171687.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2266 188.03847 7591765.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2267 188.05785 92062.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2268 189.04591 91704.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2269 190.04181 129380.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2270 191.02574 180590.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2271 202.04166 121581.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2272 205.04123 347646.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2273 205.06093 241613.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2274 214.00674 231209.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2275 214.0412 97985.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2276 216.05721 78878.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2277 218.03612 98376.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2278 223.00748 102872.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2279 223.9912 115573.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2280 225.05933 90781.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2281 228.04449 112509.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2282 229.02827 136264.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2283 230.03622 724472.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2284 240.04454 142077.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2285 241.05283 128789.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2286 244.05261 88750.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2287 246.0312 274116.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2288 251.06181 83031.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2289 252.06947 77596.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2290 255.03178 103007.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2291 257.04721 91609.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2292 266.01273 226670.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2293 274.06223 117152.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2294 277.06509 115503.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2295 278.07285 221625.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2296 279.05734 137186.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2297 280.06467 243149.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2298 304.0531 127719.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2299 306.0679 3047910.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2300 313.04251 87383.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2301 315.03339 303129.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2302 318.06851 266951.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2303 331.0636 304000.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2304 340.02972 444209.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2305 342.04449 118004.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2306 367.03973 216560.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2307 383.03424 104628.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2308
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2309 SCANNUMBER: 3979
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2310 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2311 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2312 FORMULA: C17H16NO2F3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2313 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2314 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2315 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2316 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2317 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2318 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2319 COMPOUND_NAME: Flutolanil
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2320 RETENTION_TIME: 6.193638
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2321 PRECURSOR_MZ: 324.1214
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2322 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2323 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2324 NUM PEAKS: 12
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2325 111.04436 4020810.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2326 121.03985 3392917.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2327 130.02905 2402830.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2328 145.02599 877135.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2329 166.06538 168609.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2330 173.02094 3306207.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2331 194.0601 203214.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2332 214.06641 383897.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2333 222.05511 217155.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2334 242.05533 161728.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2335 242.06139 15929322.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2336 262.06796 878870.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2337
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2338 SCANNUMBER: 3970
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2339 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2340 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2341 FORMULA: C17H19NO4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2342 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2343 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2344 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2345 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2346 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2347 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2348 COMPOUND_NAME: Furalaxyl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2349 RETENTION_TIME: 6.193638
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2350 PRECURSOR_MZ: 302.1392
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2351 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2352 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2353 NUM PEAKS: 1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2354 95.01299 22120298.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2355
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2356 SCANNUMBER: 2732
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2357 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2358 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2359 FORMULA: C14H14N2OCl2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2360 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2361 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2362 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2363 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2364 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2365 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2366 COMPOUND_NAME: Imazalil
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2367 RETENTION_TIME: 3.913752
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2368 PRECURSOR_MZ: 297.0566
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2369 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2370 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2371 NUM PEAKS: 17
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2372 102.04659 83349.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2373 109.0761 370634.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2374 122.99966 169161.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2375 129.07021 173674.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2376 137.01562 175055.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2377 138.02319 151710.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2378 141.0703 676682.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2379 149.01559 103927.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2380 150.02344 201572.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2381 158.97626 8128112.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2382 164.03893 173925.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2383 172.99223 1736974.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2384 175.03131 122074.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2385 176.0387 901695.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2386 186.97179 139839.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2387 200.98682 142186.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2388 255.00883 411510.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2389
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2390 SCANNUMBER: 2109
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2391 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2392 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2393 FORMULA: C9H10N5O2Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2394 INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2395 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2396 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2397 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2398 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2399 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2400 COMPOUND_NAME: Imidacloprid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2401 RETENTION_TIME: 3.079668
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2402 PRECURSOR_MZ: 256.0602
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2403 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2404 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2405 NUM PEAKS: 36
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2406 99.05553 45726.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2407 105.04505 49039.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2408 106.06546 54345.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2409 107.06065 64812.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2410 113.00283 42520.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2411 119.04804 44604.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2412 119.06059 69901.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2413 120.05593 48869.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2414 126.01085 269914.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2415 127.01869 53555.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2416 128.02625 263416.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2417 131.06062 65155.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2418 132.05562 39478.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2419 133.06364 158210.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2420 133.076 126641.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2421 134.07159 138270.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2422 141.02173 133666.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2423 146.05891 66316.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2424 146.0717 317182.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2425 147.06651 418911.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2426 148.08702 165957.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2427 158.07153 211685.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2428 159.06667 39062.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2429 159.07906 265140.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2430 166.01717 43422.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2431 167.03738 137027.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2432 173.08266 507123.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2433 174.09048 481291.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2434 175.09782 2784924.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2435 180.03256 49532.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2436 181.02791 160573.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2437 191.09306 100802.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2438 194.04849 73037.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2439 208.05171 91411.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2440 209.05724 1316587.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2441 209.05885 3531093.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2442
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2443 SCANNUMBER: 7168
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2444 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2445 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2446 FORMULA: C23H22NO4Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2447 INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2448 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2449 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2450 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2451 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2452 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2453 COMPOUND_NAME: Mandipropamid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2454 RETENTION_TIME: 6.964275
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2455 PRECURSOR_MZ: 412.1314
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2456 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2457 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2458 NUM PEAKS: 5
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2459 204.10207 530532.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2460 328.11053 16472820.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2461 356.10495 7175862.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2462 412.04471 215694.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2463 412.13226 2828841.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2464
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2465 SCANNUMBER: 7089
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2466 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2467 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2468 FORMULA: C14H13N3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2469 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2470 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2471 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2472 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2473 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2474 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2475 COMPOUND_NAME: Mepanipyrim
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2476 RETENTION_TIME: 6.936112
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2477 PRECURSOR_MZ: 224.1185
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2478 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2479 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2480 NUM PEAKS: 102
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2481 89.03882 517274.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2482 90.03403 2492239.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2483 91.04182 279822.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2484 91.05441 689902.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2485 92.0498 1156467.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2486 93.0575 1581720.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2487 94.04169 907699.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2488 94.06544 4247548.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2489 95.04928 7648441.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2490 96.04461 836099.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2491 104.04984 9863130.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2492 105.04505 4799141.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2493 105.05748 280682.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2494 106.05285 481449.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2495 106.06546 21345988.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2496 107.06065 1636304.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2497 107.07314 792818.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2498 115.05464 3041902.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2499 116.0497 1214108.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2500 117.0574 623912.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2501 118.05279 352181.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2502 118.06553 2089902.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2503 119.06059 6016274.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2504 121.07632 4716914.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2505 122.06017 546355.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2506 124.07606 570495.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2507 128.04958 351035.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2508 128.06239 268794.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2509 129.04503 342815.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2510 129.05762 223642.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2511 129.07021 809903.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2512 130.04021 505143.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2513 130.05293 226615.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2514 130.06528 631733.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2515 131.06062 6745162.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2516 132.06825 1922003.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2517 139.05466 759207.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2518 139.08679 888214.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2519 140.0497 2660486.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2520 141.05769 432867.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2521 142.06525 4535240.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2522 143.06068 6551342.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2523 143.07307 827696.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2524 146.06033 239932.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2525 146.0717 582762.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2526 147.07945 1981982.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2527 149.07127 472905.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2528 152.06248 907036.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2529 153.06992 747588.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2530 154.06532 634466.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2531 155.06065 477098.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2532 156.06825 343240.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2533 156.08081 938982.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2534 157.0762 689823.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2535 157.08888 215289.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2536 158.08434 241364.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2537 159.09198 967686.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2538 160.07613 1334605.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2539 165.05745 274138.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2540 166.06538 1659086.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2541 167.06058 783829.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2542 167.07332 1978108.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2543 168.06824 5290008.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2544 168.08109 220063.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2545 169.06438 286507.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2546 169.07619 592750.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2547 170.0968 225887.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2548 178.06569 490619.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2549 179.06082 272597.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2550 179.07304 1573880.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2551 180.08119 4503916.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2552 181.07629 4276790.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2553 181.08871 558180.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2554 182.08427 8178091.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2555 182.09682 299282.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2556 183.07944 1118528.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2557 183.09206 3652070.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2558 184.08746 3084619.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2559 184.09952 366883.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2560 185.0714 378043.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2561 190.06572 671329.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2562 191.06046 256444.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2563 191.07323 287427.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2564 192.06876 5238670.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2565 193.07642 340761.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2566 194.0717 335171.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2567 194.08405 455850.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2568 195.09225 1664615.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2569 196.0995 1003846.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2570 197.09528 319437.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2571 197.10789 734438.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2572 205.07669 7605397.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2573 206.08452 12079029.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2574 207.0798 627312.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2575 207.0918 5892684.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2576 208.08714 6327165.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2577 208.09923 895713.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2578 209.09537 7619410.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2579 221.09558 532629.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2580 222.10307 5281894.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2581 223.11121 2054946.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2582 224.119 13923746.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2583
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2584 SCANNUMBER: 1471
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2585 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2586 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2587 FORMULA: C7H14N4O3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2588 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2589 SMILES: CN=C(NN(=O)=O)NCC1COCC1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2590 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2591 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2592 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2593 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2594 COMPOUND_NAME: Dinotefuran
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2595 RETENTION_TIME: 1.502809
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2596 PRECURSOR_MZ: 203.1141
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2597 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2598 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2599 NUM PEAKS: 13
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2600 87.07939 212770.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2601 100.0872 147065.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2602 101.09495 14292.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2603 112.08705 103076.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2604 113.09509 522233.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2605 114.10273 536607.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2606 127.11057 50518.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2607 128.11842 69200.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2608 129.08989 1106553.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2609 129.12611 128089.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2610 157.12112 345152.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2611 173.11627 46987.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2612 203.11415 399504.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2613
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2614 SCANNUMBER: 8648
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2615 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2616 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2617 FORMULA: C24H16N4O2F6
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2618 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2619 SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2620 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2621 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2622 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2623 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2624 COMPOUND_NAME: Metaflumizone
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2625 RETENTION_TIME: 7.19479
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2626 PRECURSOR_MZ: 507.1251
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2627 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2628 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2629 NUM PEAKS: 33
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2630 89.03882 112603.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2631 92.0498 159120.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2632 93.0575 96261.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2633 110.06045 137716.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2634 116.0497 2188022.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2635 128.04958 82526.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2636 159.04192 72170.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2637 171.04201 111513.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2638 174.05289 67561.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2639 176.03242 127986.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2640 177.04025 145377.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2641 178.04784 4081576.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2642 190.065 44917.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2643 191.07323 105042.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2644 204.02695 55744.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2645 218.08452 1276107.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2646 219.09236 53088.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2647 220.05638 42611.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2648 221.05324 329863.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2649 233.05731 59799.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2650 238.06659 64784.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2651 240.06252 447032.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2652 245.07082 222043.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2653 247.06392 273902.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2654 247.06705 1414469.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2655 260.0687 348712.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2656 267.07318 2569566.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2657 273.06406 84541.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2658 273.07617 78440.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2659 286.07156 143270.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2660 287.07932 2154516.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2661 288.0871 575359.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2662 330.08609 207585.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2663
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2664 SCANNUMBER: 3592
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2665 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2666 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2667 FORMULA: C15H21NO4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2668 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2669 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2670 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2671 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2672 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2673 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2674 COMPOUND_NAME: Metalaxyl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2675 RETENTION_TIME: 5.550616
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2676 PRECURSOR_MZ: 280.1547
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2677 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2678 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2679 NUM PEAKS: 24
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2680 91.05441 81742.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2681 105.06991 446715.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2682 117.0574 85397.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2683 118.06519 181419.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2684 119.0857 203031.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2685 120.081 86040.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2686 121.08883 168662.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2687 130.06528 459915.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2688 131.0731 294735.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2689 132.08089 1629425.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2690 133.08878 1053467.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2691 134.09659 2186175.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2692 144.08099 390383.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2693 145.08881 2412390.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2694 146.09682 729220.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2695 147.10434 123350.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2696 148.11217 2255058.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2697 150.09151 223495.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2698 158.0966 105904.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2699 160.11201 8036024.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2700 162.12798 1800051.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2701 164.10716 139534.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2702 192.13879 614235.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2703 220.13348 136200.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2704
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2705 SCANNUMBER: 4181
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2706 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2707 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2708 FORMULA: C15H17N4Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2709 INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2710 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2711 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2712 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2713 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2714 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2715 COMPOUND_NAME: Myclobutanil
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2716 RETENTION_TIME: 6.259462
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2717 PRECURSOR_MZ: 289.1221
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2718 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2719 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2720 NUM PEAKS: 18
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2721 89.03882 46919.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2722 98.99973 29039.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2723 115.05431 84807.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2724 116.06212 93918.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2725 125.01308 47666.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2726 125.01533 2894088.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2727 128.04958 45144.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2728 130.06528 66651.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2729 137.01562 42490.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2730 149.01559 47429.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2731 150.0106 90969.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2732 151.03107 531808.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2733 153.06992 32172.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2734 164.02652 222253.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2735 166.04185 38601.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2736 168.09337 31175.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2737 175.03131 41390.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2738 178.04208 93247.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2739
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2740 SCANNUMBER: 3029
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2741 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2742 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2743 FORMULA: C14H18N2O4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2744 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2745 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2746 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2747 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2748 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2749 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2750 COMPOUND_NAME: Oxadixyl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2751 RETENTION_TIME: 4.402048
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2752 PRECURSOR_MZ: 279.1344
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2753 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2754 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2755 NUM PEAKS: 7
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2756 102.05517 448694.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2757 132.08089 139055.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2758 133.08878 111093.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2759 160.07613 49235.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2760 192.10234 94587.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2761 219.11325 4470994.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2762 279.13367 216370.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2763
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2764 SCANNUMBER: 7968
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2765 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2766 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2767 FORMULA: C15H16N3O2Cl3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2768 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2769 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2770 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2771 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2772 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2773 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2774 COMPOUND_NAME: Prochloraz
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2775 RETENTION_TIME: 7.089308
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2776 PRECURSOR_MZ: 376.0388
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2777 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2778 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2779 NUM PEAKS: 3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2780 265.95453 2776909.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2781 308.00125 53942956.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2782 376.03964 3704219.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2783
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2784 SCANNUMBER: 2214
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2785 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2786 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2787 FORMULA: C10H19N5O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2788 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2789 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2790 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2791 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2792 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2793 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2794 COMPOUND_NAME: Prometon_1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2795 RETENTION_TIME: 3.185351
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2796 PRECURSOR_MZ: 226.1667
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2797 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2798 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2799 NUM PEAKS: 16
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2800 85.05116 254026.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2801 85.07622 1248785.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2802 86.03511 7693232.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2803 96.05572 2045746.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2804 97.03974 2776563.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2805 99.06665 1175450.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2806 100.05066 9824308.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2807 110.04619 496522.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2808 110.0716 223643.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2809 114.06643 4195590.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2810 128.08185 3094754.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2811 138.07761 783556.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2812 142.07253 19868644.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2813 168.0881 278497.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2814 170.10394 12296676.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2815 184.11964 1858746.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2816
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2817 SCANNUMBER: 2376
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2818 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2819 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2820 FORMULA: C10H19N5O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2821 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2822 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2823 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2824 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2825 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2826 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2827 COMPOUND_NAME: Prometon_2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2828 RETENTION_TIME: 3.288845
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2829 PRECURSOR_MZ: 226.1663
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2830 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2831 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2832 NUM PEAKS: 22
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2833 85.05116 203704.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2834 85.07622 1795800.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2835 86.03511 4360152.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2836 96.05572 3992152.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2837 97.03974 3296917.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2838 99.06665 489124.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2839 100.05066 11922340.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2840 110.04619 311190.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2841 110.0716 143123.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2842 113.0825 152844.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2843 114.06643 5615716.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2844 125.0461 170765.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2845 127.09787 169642.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2846 128.08185 4145137.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2847 129.0112 167032.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2848 138.07761 953215.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2849 142.07253 8482599.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2850 153.07755 208846.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2851 168.0881 343548.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2852 170.10394 12923365.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2853 184.11964 137608.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2854 226.16615 243943.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2855
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2856 SCANNUMBER: 1328
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2857 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2858 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2859 FORMULA: C10H11N5O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2860 INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2861 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2862 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2863 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2864 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2865 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2866 COMPOUND_NAME: Pymetrozine
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2867 RETENTION_TIME: 1.373368
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2868 PRECURSOR_MZ: 218.1044
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2869 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2870 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2871 NUM PEAKS: 2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2872 96.04461 383408.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2873 105.04506 15166273.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2874
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2875 SCANNUMBER: 3243
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2876 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2877 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2878 FORMULA: C13H15NO2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2879 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2880 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2881 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2882 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2883 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2884 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2885 COMPOUND_NAME: Pyracarbolid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2886 RETENTION_TIME: 4.72542
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2887 PRECURSOR_MZ: 218.1182
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2888 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2889 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2890 NUM PEAKS: 8
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2891 92.04956 222486.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2892 95.04928 559755.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2893 97.02871 2882447.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2894 97.06489 514552.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2895 105.04477 279492.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2896 107.04936 2653095.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2897 115.03907 949155.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2898 125.05998 14590636.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2899
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2900 SCANNUMBER: 3684
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2901 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2902 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2903 FORMULA: C12H13N3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2904 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2905 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2906 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2907 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2908 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2909 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2910 COMPOUND_NAME: Pyrimethanil
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2911 RETENTION_TIME: 5.598423
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2912 PRECURSOR_MZ: 200.1186
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2913 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2914 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2915 NUM PEAKS: 43
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2916 91.05441 269141.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2917 92.0498 1006183.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2918 93.0575 798806.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2919 95.04928 864623.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2920 105.04505 538940.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2921 107.06065 6806452.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2922 115.05464 651194.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2923 116.0497 189558.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2924 117.0574 297627.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2925 118.05279 470418.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2926 118.06519 941436.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2927 119.06059 1862863.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2928 125.07124 2658422.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2929 129.07021 373721.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2930 131.06062 510426.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2931 132.08089 163131.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2932 139.05466 180641.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2933 140.0497 332716.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2934 141.05769 348146.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2935 142.06525 1271766.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2936 143.06068 2584610.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2937 143.07307 643411.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2938 154.06532 150404.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2939 155.06065 150810.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2940 156.06825 358067.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2941 156.08081 843618.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2942 158.08434 235445.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2943 158.0966 250403.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2944 159.09198 1057014.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2945 166.06538 692025.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2946 167.07332 885398.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2947 168.06824 6869380.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2948 173.10771 334158.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2949 173.50755 193551.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2950 181.07629 2021052.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2951 182.08163 471666.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2952 182.08427 7602030.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2953 183.09206 8147444.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2954 184.08679 232595.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2955 185.09505 609372.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2956 198.10313 499158.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2957 199.11044 154902.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2958 200.11862 13352280.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2959
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2960 SCANNUMBER: 10159
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2961 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2962 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2963 FORMULA: C20H19NO3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2964 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2965 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2966 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2967 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2968 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2969 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2970 COMPOUND_NAME: Pyriproxyfen
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2971 RETENTION_TIME: 7.483148
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2972 PRECURSOR_MZ: 322.1441
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2973 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2974 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2975 NUM PEAKS: 21
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2976 91.05465 1995486.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2977 95.04953 2794273.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2978 96.04461 57722984.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2979 105.04505 1487815.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2980 105.0702 2138528.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2981 115.05464 2166874.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2982 119.04944 13154060.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2983 128.06239 2789226.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2984 129.07021 18069414.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2985 133.06531 2250340.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2986 134.07285 5007071.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2987 141.07028 4802710.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2988 153.07043 578116.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2989 155.06065 601649.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2990 157.06509 3489445.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2991 170.07298 834102.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2992 181.06517 682957.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2993 185.05991 13867037.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2994 186.06801 602621.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2995 194.07315 653455.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2996 199.07576 804230.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2997
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2998 SCANNUMBER: 5448
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
2999 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3000 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3001 FORMULA: C17H19NO2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3002 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3003 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3004 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3005 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3006 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3007 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3008 COMPOUND_NAME: Mepronil
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3009 RETENTION_TIME: 6.63015
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3010 PRECURSOR_MZ: 270.1492
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3011 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3012 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3013 NUM PEAKS: 8
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3014 91.05465 4818532.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3015 107.04936 268915.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3016 108.0449 232011.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3017 109.0651 1528311.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3018 111.04436 177960.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3019 119.04979 16405699.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3020 119.0592 353581.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3021 136.03949 166339.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3022
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3023 SCANNUMBER: 3190
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3024 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3025 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3026 FORMULA: C18H35NO2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3027 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3028 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3029 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3030 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3031 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3032 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3033 COMPOUND_NAME: Spiroxamine_2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3034 RETENTION_TIME: 4.628222
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3035 PRECURSOR_MZ: 298.2747
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3036 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3037 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3038 NUM PEAKS: 4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3039 100.11219 10585697.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3040 102.09142 415934.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3041 126.12786 286929.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3042 144.13857 10367585.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3043
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3044 SCANNUMBER: 8797
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3045 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3046 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3047 FORMULA: C18H24N3OCl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3048 INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3049 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3050 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3051 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3052 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3053 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3054 COMPOUND_NAME: Tebufenpyrad
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3055 RETENTION_TIME: 7.223254
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3056 PRECURSOR_MZ: 334.1692
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3057 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3058 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3059 NUM PEAKS: 17
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3060 90.01088 682936.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3061 91.05441 694638.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3062 105.0702 2926113.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3063 107.08593 482744.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3064 117.02172 17275010.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3065 117.06997 1213127.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3066 119.0857 4335492.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3067 130.02946 271510.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3068 131.08559 179894.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3069 132.09351 4494128.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3070 145.05318 15327344.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3071 145.10149 224176.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3072 147.11679 8812113.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3073 171.03239 1499108.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3074 188.05853 456215.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3075 200.05861 396435.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3076 334.16821 933979.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3077
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3078 SCANNUMBER: 2214
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3079 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3080 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3081 FORMULA: C10H19N5O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3082 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3083 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3084 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3085 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3086 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3087 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3088 COMPOUND_NAME: Terbumeton_1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3089 RETENTION_TIME: 3.185351
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3090 PRECURSOR_MZ: 226.1667
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3091 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3092 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3093 NUM PEAKS: 16
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3094 85.05116 254026.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3095 85.07622 1248785.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3096 86.03511 7693232.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3097 96.05572 2045746.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3098 97.03974 2776563.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3099 99.06665 1175450.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3100 100.05066 9824308.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3101 110.04619 496522.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3102 110.0716 223643.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3103 114.06643 4195590.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3104 128.08185 3094754.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3105 138.07761 783556.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3106 142.07253 19868644.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3107 168.0881 278497.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3108 170.10394 12296676.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3109 184.11964 1858746.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3110
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3111 SCANNUMBER: 2376
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3112 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3113 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3114 FORMULA: C10H19N5O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3115 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3116 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3117 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3118 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3119 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3120 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3121 COMPOUND_NAME: Terbumeton_2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3122 RETENTION_TIME: 3.288845
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3123 PRECURSOR_MZ: 226.1663
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3124 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3125 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3126 NUM PEAKS: 22
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3127 85.05116 203704.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3128 85.07622 1795800.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3129 86.03511 4360152.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3130 96.05572 3992152.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3131 97.03974 3296917.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3132 99.06665 489124.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3133 100.05066 11922340.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3134 110.04619 311190.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3135 110.0716 143123.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3136 113.0825 152844.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3137 114.06643 5615716.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3138 125.0461 170765.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3139 127.09787 169642.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3140 128.08185 4145137.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3141 129.0112 167032.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3142 138.07761 953215.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3143 142.07253 8482599.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3144 153.07755 208846.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3145 168.0881 343548.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3146 170.10394 12923365.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3147 184.11964 137608.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3148 226.16615 243943.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3149
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3150 SCANNUMBER: 4753
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3151 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3152 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3153 FORMULA: C14H16N3O2Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3154 INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3155 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3156 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3157 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3158 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3159 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3160 COMPOUND_NAME: Triadimefon
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3161 RETENTION_TIME: 6.495691
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3162 PRECURSOR_MZ: 294.101
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3163 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3164 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3165 NUM PEAKS: 34
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3166 91.05441 220380.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3167 93.03366 110759.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3168 94.04145 226678.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3169 95.04928 293143.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3170 98.99973 2161492.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3171 103.03109 47635.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3172 105.04505 158971.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3173 107.04936 77343.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3174 109.0651 56624.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3175 110.03504 91263.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3176 110.99978 78358.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3177 111.04436 239293.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3178 113.0154 1133437.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3179 119.04944 129126.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3180 119.06059 60561.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3181 120.05734 170448.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3182 121.03985 123630.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3183 125.01533 88037.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3184 126.99488 4331208.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3185 127.03099 234800.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3186 129.01041 2984985.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3187 133.10155 53571.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3188 137.01562 52817.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3189 139.00583 1903109.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3190 141.0105 4051184.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3191 146.07265 75724.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3192 147.08089 154110.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3193 155.02592 1609516.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3194 159.02092 270169.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3195 161.09631 105167.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3196 173.50877 58953.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3197 175.07544 124355.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3198 190.09877 46793.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3199 197.073 124633.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3200
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3201 SCANNUMBER: 8085
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3202 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3203 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3204 FORMULA: C20H19N2O4F3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3205 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3206 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3207 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3208 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3209 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3210 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3211 COMPOUND_NAME: Trifloxystrobin
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3212 RETENTION_TIME: 7.117416
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3213 PRECURSOR_MZ: 409.1378
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3214 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3215 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3216 NUM PEAKS: 20
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3217 89.03905 311273.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3218 91.05465 552137.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3219 105.07049 281496.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3220 116.05004 3644672.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3221 117.05774 1059431.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3222 118.06553 996646.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3223 119.04944 261371.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3224 130.06567 752094.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3225 131.07352 3968814.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3226 132.04504 549533.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3227 132.08128 1313192.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3228 134.06033 476020.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3229 145.02644 9201794.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3230 146.06033 1786913.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3231 147.06844 435652.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3232 161.0475 625467.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3233 163.03706 449951.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3234 173.03255 3885334.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3235 186.05302 16153518.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3236 206.08214 362046.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3237
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3238 SCANNUMBER: 7511
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3239 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3240 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3241 FORMULA: C14H16Cl3NO2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3242 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3243 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3244 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3245 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3246 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3247 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3248 COMPOUND_NAME: Zoxamide
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3249 RETENTION_TIME: 7.042906
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3250 PRECURSOR_MZ: 336.0327
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3251 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3252 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3253 NUM PEAKS: 7
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3254 122.99966 189624.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3255 158.97681 2350836.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3256 160.99211 84080.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3257 176.98717 132424.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3258 186.97179 7551578.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3259 186.98138 1310863.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3260 203.99802 105210.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3261
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3262 SCANNUMBER: 10658
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3263 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3264 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3265 FORMULA: C15H8NOCl2F
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3266 INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3267 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3268 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3269 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3270 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3271 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3272 COMPOUND_NAME: Quinoxyfen
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3273 RETENTION_TIME: 7.693292
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3274 PRECURSOR_MZ: 308.0046
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3275 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3276 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3277 NUM PEAKS: 28
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3278 113.04024 951160.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3279 123.00003 519051.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3280 123.03591 2234640.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3281 133.05254 505534.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3282 150.01109 1173838.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3283 162.01112 4388227.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3284 168.02145 1536952.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3285 178.01723 957090.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3286 183.97221 586345.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3287 184.97952 1042789.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3288 196.98022 34758736.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3289 209.06372 991608.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3290 210.0717 743797.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3291 212.97452 543051.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3292 213.98238 16892596.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3293 217.02182 350576.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3294 219.02536 368183.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3295 225.03487 908834.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3296 237.05934 2476225.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3297 238.06659 390133.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3298 244.03317 3467599.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3299 245.04095 5069296.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3300 253.02917 653474.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3301 254.03786 417640.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3302 272.02798 14312807.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3303 280.00934 1380984.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3304 287.99789 1053238.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3305 308.00415 16622164.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3306
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3307 SCANNUMBER: 10564
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3308 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3309 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3310 FORMULA: C23H22O6
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3311 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3312 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3313 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3314 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3315 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3316 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3317 COMPOUND_NAME: Rotenone
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3318 RETENTION_TIME: 7.674882
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3319 PRECURSOR_MZ: 395.1498
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3320 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3321 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3322 NUM PEAKS: 118
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3323 91.05441 20240.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3324 94.04169 8976.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3325 95.04953 15733.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3326 96.05724 5644.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3327 103.05439 9409.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3328 105.04505 12948.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3329 105.0702 18947.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3330 107.04936 14407.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3331 108.05726 28276.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3332 109.0651 27746.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3333 115.05464 7748.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3334 118.04178 6690.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3335 119.04944 11358.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3336 119.0857 16350.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3337 121.06523 31422.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3338 122.03665 11422.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3339 123.04434 5563.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3340 124.05232 66924.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3341 125.05998 10770.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3342 128.06239 12472.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3343 129.07021 21798.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3344 131.04935 9618.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3345 132.05725 6374.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3346 133.02864 9569.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3347 133.06488 59218.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3348 135.04427 48791.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3349 135.08092 12734.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3350 136.05228 31669.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3351 137.05997 22461.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3352 139.07579 190263.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3353 141.07028 6275.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3354 142.07797 14608.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3355 143.08594 13615.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3356 144.05733 5067.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3357 145.0649 8486.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3358 147.04451 61525.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3359 147.08089 94625.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3360 148.0522 39063.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3361 149.02341 19610.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3362 149.06003 21143.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3363 150.06783 16274.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3364 151.03905 10391.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3365 151.07541 203001.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3366 152.04688 7942.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3367 152.06248 13044.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3368 153.05467 9160.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3369 155.0705 50109.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3370 155.08604 5247.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3371 157.06509 11481.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3372 157.10156 7250.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3373 159.0446 58047.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3374 160.05222 12860.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3375 161.02338 80194.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3376 161.0601 108267.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3377 161.09631 10911.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3378 162.0676 99660.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3379 163.03929 24087.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3380 163.07561 12092.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3381 164.04738 8000.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3382 165.05518 11042.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3383 165.06599 31937.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3384 165.09103 67666.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3385 167.03391 16070.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3386 167.07042 68033.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3387 167.08607 14650.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3388 169.06497 20549.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3389 170.07298 47466.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3390 171.0444 8000.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3391 171.08104 35499.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3392 173.06004 17137.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3393 174.06767 6932.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3394 175.03938 17059.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3395 175.07544 21766.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3396 176.04684 21189.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3397 177.05479 232262.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3398 178.05867 5911.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3399 178.0625 25475.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3400 179.07047 162479.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3401 181.04948 12121.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3402 183.08076 4979.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3403 185.05991 48654.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3404 185.09641 26209.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3405 187.03905 10827.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3406 188.04747 5292.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3407 189.05499 13091.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3408 189.09126 53174.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3409 191.07039 460509.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3410 192.07661 134602.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3411 192.07805 420800.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3412 193.04977 5384.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3413 193.0865 52606.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3414 195.08057 343831.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3415 197.05963 10859.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3416 198.06796 244073.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3417 199.07576 11375.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3418 201.09085 5454.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3419 203.07065 271508.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3420 205.0499 11121.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3421 211.07547 11767.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3422 213.05545 8031.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3423 213.09134 496635.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3424 219.06538 18652.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3425 220.07301 15899.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3426 223.07542 20667.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3427 226.06303 9493.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3428 229.08595 8069.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3429 241.08595 34858.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3430 309.07611 9652.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3431 319.09708 7916.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3432 321.11215 19786.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3433 331.09756 10399.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3434 333.11328 6140.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3435 334.08463 6723.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3436 335.12769 6532.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3437 337.1073 11225.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3438 347.091 7782.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3439 349.10764 9303.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3440 377.13797 5836.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3441
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3442 SCANNUMBER: 2214
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3443 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3444 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3445 FORMULA: C10H19N5O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3446 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3447 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3448 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3449 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3450 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3451 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3452 COMPOUND_NAME: Secbumeton_1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3453 RETENTION_TIME: 3.185351
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3454 PRECURSOR_MZ: 226.1667
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3455 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3456 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3457 NUM PEAKS: 16
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3458 85.05116 254026.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3459 85.07622 1248785.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3460 86.03511 7693232.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3461 96.05572 2045746.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3462 97.03974 2776563.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3463 99.06665 1175450.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3464 100.05066 9824308.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3465 110.04619 496522.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3466 110.0716 223643.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3467 114.06643 4195590.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3468 128.08185 3094754.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3469 138.07761 783556.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3470 142.07253 19868644.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3471 168.0881 278497.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3472 170.10394 12296676.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3473 184.11964 1858746.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3474
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3475 SCANNUMBER: 2376
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3476 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3477 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3478 FORMULA: C10H19N5O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3479 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3480 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3481 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3482 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3483 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3484 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3485 COMPOUND_NAME: Secbumeton_2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3486 RETENTION_TIME: 3.288845
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3487 PRECURSOR_MZ: 226.1663
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3488 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3489 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3490 NUM PEAKS: 22
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3491 85.05116 203704.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3492 85.07622 1795800.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3493 86.03511 4360152.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3494 96.05572 3992152.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3495 97.03974 3296917.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3496 99.06665 489124.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3497 100.05066 11922340.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3498 110.04619 311190.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3499 110.0716 143123.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3500 113.0825 152844.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3501 114.06643 5615716.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3502 125.0461 170765.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3503 127.09787 169642.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3504 128.08185 4145137.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3505 129.0112 167032.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3506 138.07761 953215.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3507 142.07253 8482599.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3508 153.07755 208846.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3509 168.0881 343548.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3510 170.10394 12923365.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3511 184.11964 137608.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3512 226.16615 243943.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3513
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3514 SCANNUMBER: 3100
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3515 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3516 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3517 FORMULA: C18H35NO2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3518 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3519 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3520 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3521 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3522 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3523 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3524 COMPOUND_NAME: Spiroxamine_1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3525 RETENTION_TIME: 4.508498
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3526 PRECURSOR_MZ: 298.2746
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3527 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3528 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3529 NUM PEAKS: 4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3530 100.11219 3396827.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3531 102.09142 137060.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3532 126.12786 85740.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3533 144.13857 3215019.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3534
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3535 SCANNUMBER: 6504
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3536 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3537 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3538 FORMULA: C8H6N2OS2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3539 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3540 SMILES: CSC(=O)c1cccc2c1snn2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3541 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3542 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3543 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3544 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3545 COMPOUND_NAME: Acibenzolar-S-methyl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3546 RETENTION_TIME: 7.209623
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3547 PRECURSOR_MZ: 210.9997
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3548 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3549 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3550 NUM PEAKS: 19
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3551 90.96726 85952.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3552 91.05441 657143.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3553 95.04928 118440.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3554 96.00319 401311.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3555 104.02592 176500.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3556 105.04505 89136.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3557 106.99528 418903.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3558 108.00302 780675.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3559 109.0107 470651.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3560 111.02646 108320.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3561 121.01091 958564.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3562 122.01855 285730.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3563 134.99037 663158.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3564 135.99904 120240.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3565 136.00926 5947453.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3566 139.97499 2000969.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3567 152.98305 216362.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3568 167.97003 464522.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3569 210.99977 327401.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3570
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3571 SCANNUMBER: 3267
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3572 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3573 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3574 FORMULA: C13H24N4O3S
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3575 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3576 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3577 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3578 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3579 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3580 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3581 COMPOUND_NAME: Bupirimate
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3582 RETENTION_TIME: 6.076324
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3583 PRECURSOR_MZ: 317.1649
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3584 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3585 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3586 NUM PEAKS: 55
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3587 86.07153 235598.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3588 93.07003 108137.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3589 95.06072 255743.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3590 95.08585 244503.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3591 96.04461 1438629.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3592 96.08099 127976.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3593 97.03999 368735.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3594 98.06032 1406789.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3595 107.07314 137145.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3596 108.01175 7604676.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3597 109.0761 227922.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3598 110.06014 169356.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3599 110.0716 162792.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3600 110.09671 354193.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3601 120.081 147452.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3602 122.07138 411681.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3603 122.09673 123475.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3604 123.05569 195728.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3605 123.09197 115035.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3606 124.06344 181991.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3607 136.0872 149699.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3608 137.05867 120788.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3609 137.09485 160672.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3610 138.06628 1098460.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3611 138.09154 233604.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3612 138.10286 398553.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3613 139.07446 1057776.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3614 139.12334 148466.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3615 140.10709 5071826.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3616 148.08701 244501.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3617 150.10286 2737236.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3618 151.07442 131788.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3619 151.11079 210989.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3620 151.12326 149447.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3621 152.08211 600122.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3622 164.08234 442472.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3623 165.08989 1444691.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3624 165.10242 2298446.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3625 166.09755 10809536.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3626 167.10577 1006139.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3627 179.12965 335810.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3628 180.11362 538952.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3629 180.14995 435438.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3630 182.12912 1149384.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3631 191.11787 124435.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3632 192.14951 246681.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3633 193.13402 1395706.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3634 194.12903 1925937.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3635 208.14435 1874942.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3636 209.17653 127377.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3637 210.15997 6891096.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3638 224.17574 413548.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3639 237.20732 1204267.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3640 262.08615 349666.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3641 272.10626 143082.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3642
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3643 SCANNUMBER: 5627
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3644 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3645 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3646 FORMULA: C16H23N3OS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3647 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3648 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3649 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3650 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3651 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3652 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3653 COMPOUND_NAME: Buprofezin
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3654 RETENTION_TIME: 7.028851
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3655 PRECURSOR_MZ: 306.1638
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3656 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3657 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3658 NUM PEAKS: 7
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3659 86.06017 3955916.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3660 95.04928 722739.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3661 102.03746 765607.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3662 102.99629 1020337.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3663 106.06516 49438552.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3664 145.04333 786651.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3665 208.05412 1036458.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3666
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3667 SCANNUMBER: 2650
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3668 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3669 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3670 FORMULA: C12H13NO2S
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3671 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3672 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3673 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3674 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3675 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3676 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3677 COMPOUND_NAME: Carboxin
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3678 RETENTION_TIME: 5.514598
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3679 PRECURSOR_MZ: 236.0745
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3680 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3681 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3682 NUM PEAKS: 21
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3683 86.99005 83162.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3684 89.00569 35962.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3685 92.0498 113299.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3686 93.0575 2928372.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3687 94.06519 52720.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3688 95.04928 67153.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3689 99.02643 59993.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3690 104.04956 151593.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3691 105.04476 45581.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3692 115.02152 31967.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3693 120.04463 57401.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3694 124.02155 960327.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3695 128.04956 63924.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3696 132.04463 580531.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3697 138.03711 35055.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3698 143.01614 2499380.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3699 146.06033 163428.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3700 148.02174 69210.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3701 162.03714 126130.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3702 165.02444 140508.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3703 166.03207 97516.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3704
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3705 SCANNUMBER: 4128
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3706 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3707 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3708 FORMULA: C17H26NO3ClS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3709 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3710 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3711 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3712 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3713 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3714 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3715 COMPOUND_NAME: Clethodim_1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3716 RETENTION_TIME: 6.687163
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3717 PRECURSOR_MZ: 360.1401
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3718 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3719 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3720 NUM PEAKS: 93
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3721 89.0422 26517.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3722 91.05441 49957.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3723 92.04956 6055.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3724 93.0575 11783.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3725 93.07003 33788.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3726 94.06519 21009.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3727 95.04928 65958.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3728 95.0856 11343.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3729 96.04461 77264.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3730 98.06032 83926.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3731 103.05439 27407.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3732 105.04505 6981.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3733 105.07019 30263.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3734 106.06516 86354.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3735 107.04936 34964.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3736 107.08563 8621.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3737 108.0446 28107.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3738 108.08108 167346.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3739 109.0651 32723.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3740 110.06014 31720.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3741 110.09671 12453.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3742 111.04435 12775.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3743 111.06791 6651.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3744 114.05498 7671.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3745 114.0916 11353.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3746 115.0543 6778.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3747 117.05739 8001.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3748 117.06997 20495.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3749 118.06519 20951.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3750 119.04944 18911.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3751 119.06059 9053.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3752 119.0857 23128.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3753 120.04463 7579.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3754 120.081 8457.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3755 121.06487 56724.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3756 122.06016 65198.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3757 122.09673 13384.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3758 123.04433 7289.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3759 124.03934 5264.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3760 124.07605 20748.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3761 127.02138 23658.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3762 128.06201 5671.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3763 129.07021 5839.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3764 131.0731 6698.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3765 131.08559 5362.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3766 132.08089 18560.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3767 133.06488 10377.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3768 133.10155 8105.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3769 134.06033 147188.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3770 134.09659 13221.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3771 135.08049 8346.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3772 136.03949 70010.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3773 136.07568 371565.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3774 136.11234 9112.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3775 137.05997 23108.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3776 138.05496 9422.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3777 138.09154 20890.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3778 144.08099 5145.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3779 145.0649 6292.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3780 146.06033 26112.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3781 146.09634 7672.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3782 147.04402 77322.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3783 147.08089 12959.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3784 148.0759 20412.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3785 149.04733 5916.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3786 149.06003 102646.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3787 150.05499 6525.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3788 150.09151 15556.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3789 150.12804 6161.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3790 152.07053 18217.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3791 158.04488 6800.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3792 160.07613 16467.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3793 160.11201 5212.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3794 161.0601 8950.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3795 161.09631 9597.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3796 162.0554 6952.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3797 162.0914 19731.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3798 163.06274 15231.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3799 164.07106 350022.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3800 164.10716 16374.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3801 166.08664 512799.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3802 166.12283 13211.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3803 167.09418 26398.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3804 173.50754 5344.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3805 178.08673 16500.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3806 178.12309 12987.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3807 180.08443 5978.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3808 180.10194 6844.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3809 190.1227 6425.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3810 192.10233 16067.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3811 206.11787 6696.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3812 212.11047 16431.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3813 240.10542 8682.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3814
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3815 SCANNUMBER: 7016
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3816 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3817 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3818 FORMULA: C17H26NO3ClS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3819 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3820 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3821 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3822 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3823 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3824 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3825 COMPOUND_NAME: Clethodim_2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3826 RETENTION_TIME: 7.277172
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3827 PRECURSOR_MZ: 360.1401
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3828 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3829 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3830 NUM PEAKS: 68
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3831 89.0422 98238.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3832 91.05464 171745.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3833 93.05774 38046.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3834 93.07027 136004.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3835 94.06543 101832.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3836 95.04953 227900.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3837 95.08585 40869.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3838 96.04461 221541.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3839 98.06032 529705.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3840 103.05467 131256.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3841 105.07019 127685.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3842 106.06545 53082.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3843 107.04936 136788.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3844 107.08593 34588.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3845 108.0446 65341.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3846 108.08108 867554.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3847 109.0651 107578.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3848 110.06044 125419.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3849 111.04435 54097.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3850 111.06822 33474.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3851 114.0916 70953.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3852 117.07031 92684.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3853 118.06553 57896.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3854 119.04944 77592.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3855 119.0857 101869.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3856 120.081 44118.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3857 121.06523 314215.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3858 122.06016 283363.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3859 122.09673 58647.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3860 124.07605 110151.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3861 127.02138 108658.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3862 133.10155 43604.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3863 134.06033 82368.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3864 134.09659 80374.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3865 135.08092 42793.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3866 136.07613 1946515.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3867 136.11234 44348.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3868 137.05997 112159.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3869 138.05539 37327.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3870 138.09154 107538.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3871 146.06033 140672.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3872 146.09682 35123.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3873 147.04449 448482.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3874 147.06795 32058.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3875 147.08089 54066.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3876 148.0759 90038.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3877 149.06003 660024.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3878 150.09151 33706.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3879 152.07103 119001.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3880 161.0601 46725.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3881 161.09631 40686.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3882 162.09196 88271.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3883 163.06331 31458.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3884 164.07106 2144695.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3885 164.10716 97593.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3886 166.08664 3133889.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3887 166.12283 98337.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3888 167.09418 133413.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3889 177.07883 31343.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3890 178.12309 80524.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3891 179.09425 38320.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3892 180.10194 39682.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3893 190.1227 42958.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3894 192.10233 115116.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3895 206.11787 45529.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3896 208.13387 37258.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3897 212.11047 103531.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3898 240.10542 87328.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3899
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3900 SCANNUMBER: 1358
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3901 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3902 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3903 FORMULA: C6H8N5O2ClS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3904 INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3905 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3906 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3907 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3908 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3909 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3910 COMPOUND_NAME: Clothianidin
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3911 RETENTION_TIME: 2.767634
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3912 PRECURSOR_MZ: 250.0162
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3913 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3914 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3915 NUM PEAKS: 12
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3916 113.01702 68898.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3917 131.96729 1556136.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3918 146.97801 24619.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3919 168.04659 701063.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3920 169.05435 2394222.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3921 172.98125 33776.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3922 174.9729 46060.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3923 203.01552 30320.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3924 204.02304 121736.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3925 206.01546 199604.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3926 220.01871 34828.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3927 250.01668 782407.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3928
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3929 SCANNUMBER: 4651
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3930 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3931 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3932 FORMULA: C13H13N4O2ClS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3933 INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3934 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3935 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3936 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3937 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3938 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3939 COMPOUND_NAME: Cyazofamid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3940 RETENTION_TIME: 6.824718
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3941 PRECURSOR_MZ: 325.0526
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3942 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3943 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3944 NUM PEAKS: 14
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3945 108.01175 7160721.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3946 216.03249 215458.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3947 217.0407 634975.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3948 218.0482 106134.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3949 225.11369 156877.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3950 226.12143 91884.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3951 233.06017 429313.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3952 251.07034 448093.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3953 251.10664 310661.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3954 261.09036 1553497.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3955 279.10236 522333.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3956 325.052 1817226.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3957 325.14325 121241.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3958 325.23611 85648.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3959
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3960 SCANNUMBER: 2873
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3961 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3962 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3963 FORMULA: C13H9N4OCl2F3S
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3964 INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3965 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3966 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3967 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3968 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3969 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3970 COMPOUND_NAME: Ethiprole
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3971 RETENTION_TIME: 5.828761
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3972 PRECURSOR_MZ: 396.991
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3973 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3974 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3975 NUM PEAKS: 11
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3976 212.94865 522963.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3977 227.9595 466048.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3978 240.95441 720208.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3979 254.9706 13822754.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3980 263.97287 158454.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3981 271.93167 238242.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3982 288.95517 162603.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3983 288.96835 478467.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3984 315.97946 548987.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3985 323.93817 233169.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3986 350.94952 1933706.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3987
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3988 SCANNUMBER: 3176
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3989 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3990 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3991 FORMULA: C13H18O5S
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3992 INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3993 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3994 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3995 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3996 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3997 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3998 COMPOUND_NAME: Ethofumesate
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
3999 RETENTION_TIME: 6.01901
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4000 PRECURSOR_MZ: 287.0957
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4001 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4002 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4003 NUM PEAKS: 10
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4004 121.06523 2086509.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4005 149.09618 158152.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4006 161.0601 278315.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4007 162.0676 51729.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4008 163.07561 321436.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4009 179.07047 102226.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4010 241.05281 803837.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4011 259.06424 3450423.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4012 277.07498 105295.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4013 287.09497 1000737.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4014
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4015 SCANNUMBER: 4022
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4016 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4017 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4018 FORMULA: C17H17N3OS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4019 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4020 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4021 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4022 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4023 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4024 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4025 COMPOUND_NAME: Fenamidone
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4026 RETENTION_TIME: 6.626915
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4027 PRECURSOR_MZ: 312.1172
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4028 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4029 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4030 NUM PEAKS: 23
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4031 92.0498 32114948.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4032 103.05439 9639649.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4033 104.04984 654872.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4034 118.05279 339058.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4035 120.081 4707760.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4036 124.07605 564026.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4037 133.06364 333596.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4038 133.07642 2035568.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4039 134.07159 10042268.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4040 150.02492 4123380.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4041 158.07153 1565433.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4042 161.07108 557286.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4043 165.04834 2679578.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4044 170.09679 350930.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4045 194.09637 1767185.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4046 195.09152 465030.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4047 206.08372 504328.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4048 207.06779 429040.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4049 211.12321 535099.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4050 219.09235 850480.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4051 221.0947 1138537.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4052 236.11884 5452674.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4053 237.04855 688489.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4054
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4055 SCANNUMBER: 3428
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4056 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4057 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4058 FORMULA: C12H4N4OCl2F6S
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4059 INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4060 SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4061 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4062 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4063 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4064 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4065 COMPOUND_NAME: Fipronil
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4066 RETENTION_TIME: 6.367518
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4067 PRECURSOR_MZ: 436.9474
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4068 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4069 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4070 NUM PEAKS: 44
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4071 85.96982 4313.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4072 113.00444 3712.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4073 113.98832 5133.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4074 139.99144 7362.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4075 212.94781 4882.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4076 221.00912 225249.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4077 227.95949 26131.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4078 228.96689 57334.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4079 229.97443 5477.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4080 238.95135 20431.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4081 239.95872 31698.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4082 240.95441 5173.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4083 246.00426 38514.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4084 246.98785 4361.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4085 249.00337 20177.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4086 252.98164 49955.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4087 253.96179 34002.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4088 254.96948 369569.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4089 255.97771 5120.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4090 256.92007 8581.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4091 257.96988 6310.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4092 258.00436 15884.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4093 262.96518 141114.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4094 263.94986 4319.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4095 264.95398 10810.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4096 265.00839 13074.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4097 266.97012 5374.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4098 270.00439 13928.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4099 270.92358 71148.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4100 277.9621 52537.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4101 280.97632 110429.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4102 281.98138 13157.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4103 284.00772 9139.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4104 285.01489 32296.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4105 287.96118 3855.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4106 289.97687 181252.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4107 305.97165 38958.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4108 314.97189 30271.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4109 315.97946 17897.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4110 319.98468 18911.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4111 332.98279 23894.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4112 341.94772 7327.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4113 350.94775 6206.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4114 367.95102 6446.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4115
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4116 SCANNUMBER: 3663
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4117 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4118 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4119 FORMULA: C14H13N3O2F4S
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4120 INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4121 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4122 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4123 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4124 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4125 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4126 COMPOUND_NAME: Flufenacet
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4127 RETENTION_TIME: 6.476889
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4128 PRECURSOR_MZ: 364.0744
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4129 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4130 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4131 NUM PEAKS: 5
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4132 124.05603 201655.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4133 152.0509 5487354.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4134 152.08713 528888.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4135 194.09782 19271964.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4136 364.07422 2107439.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4137
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4138 SCANNUMBER: 7986
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4139 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4140 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4141 FORMULA: C17H21N2O2ClS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4142 INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4143 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4144 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4145 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4146 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4147 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4148 COMPOUND_NAME: Hexythiazox
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4149 RETENTION_TIME: 7.46046
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4150 PRECURSOR_MZ: 353.1096
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4151 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4152 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4153 NUM PEAKS: 18
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4154 115.0543 1419536.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4155 116.06212 1728574.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4156 117.05739 141175.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4157 125.01533 77703.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4158 132.08089 464129.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4159 133.06488 142255.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4160 133.08878 1059309.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4161 140.04968 116606.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4162 141.05769 118308.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4163 143.06068 285902.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4164 151.03107 3098662.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4165 153.03435 252766.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4166 159.06828 444319.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4167 168.05769 6763262.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4168 176.02615 779438.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4169 194.03688 1165217.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4170 210.01369 101590.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4171 228.02509 203533.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4172
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4173 SCANNUMBER: 6090
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4174 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4175 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4176 FORMULA: C16H14N2O2S
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4177 INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4178 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4179 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4180 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4181 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4182 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4183 COMPOUND_NAME: Mefenacet
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4184 RETENTION_TIME: 7.143147
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4185 PRECURSOR_MZ: 299.0857
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4186 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4187 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4188 NUM PEAKS: 10
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4189 91.05441 4904942.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4190 93.07003 396728.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4191 95.04928 309109.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4192 103.05439 240325.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4193 105.05748 315163.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4194 118.06553 748880.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4195 120.081 20302168.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4196 136.02161 2145909.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4197 148.0759 2833957.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4198 152.01669 272045.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4199
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4200 SCANNUMBER: 1880
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4201 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4202 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4203 FORMULA: C14H13NO7S
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4204 INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4205 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4206 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4207 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4208 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4209 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4210 COMPOUND_NAME: Mesotrione
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4211 RETENTION_TIME: 4.438974
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4212 PRECURSOR_MZ: 340.0492
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4213 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4214 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4215 NUM PEAKS: 21
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4216 92.0498 20384.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4217 94.02896 22521.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4218 95.01298 42541.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4219 104.01339 1414098.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4220 107.0131 68271.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4221 108.02079 22960.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4222 111.04435 27776.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4223 119.01284 29585.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4224 122.02398 38301.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4225 136.03949 15704.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4226 154.97983 175640.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4227 166.0137 179306.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4228 170.00336 47194.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4229 182.0032 34021.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4230 214.06305 78325.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4231 216.00862 81842.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4232 227.99644 875193.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4233 260.02258 25724.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4234 275.03772 37760.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4235 293.04776 19676.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4236 294.05606 18376.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4237
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4238 SCANNUMBER: 2365
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4239 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4240 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4241 FORMULA: C11H21N5OS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4242 INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4243 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4244 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4245 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4246 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4247 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4248 COMPOUND_NAME: Methoprotryne
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4249 RETENTION_TIME: 4.953537
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4250 PRECURSOR_MZ: 272.1545
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4251 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4252 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4253 NUM PEAKS: 15
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4254 91.03273 1224280.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4255 103.03277 469421.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4256 108.05575 1098439.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4257 116.0279 2387399.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4258 125.0825 7238442.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4259 150.07768 1073510.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4260 152.09319 544524.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4261 156.03424 386143.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4262 156.05936 523005.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4263 158.04967 579874.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4264 170.04977 30639952.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4265 198.08067 12326767.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4266 212.09639 2176296.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4267 230.10741 452827.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4268 240.1284 1276547.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4269
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4270 SCANNUMBER: 1932
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4271 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4272 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4273 FORMULA: C8H14N4OS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4274 INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4275 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4276 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4277 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4278 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4279 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4280 COMPOUND_NAME: Metribuzin
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4281 RETENTION_TIME: 4.458099
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4282 PRECURSOR_MZ: 215.0965
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4283 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4284 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4285 NUM PEAKS: 62
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4286 85.08886 22454.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4287 87.00137 169483.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4288 88.00926 84542.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4289 89.01718 426359.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4290 95.06072 92527.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4291 96.04461 50118.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4292 97.06514 96987.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4293 98.05901 20223.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4294 99.09205 39234.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4295 104.02791 100681.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4296 108.06841 101836.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4297 109.07641 56085.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4298 110.06014 53533.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4299 110.08431 26239.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4300 114.03733 55997.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4301 114.99636 118244.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4302 115.0202 36933.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4303 116.01549 91102.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4304 117.01186 22228.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4305 123.05569 75674.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4306 123.07951 19671.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4307 124.06344 40346.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4308 124.08718 18832.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4309 125.07124 54613.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4310 125.0825 115086.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4311 126.10277 28501.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4312 129.03598 19818.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4313 130.03105 252134.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4314 131.0276 22354.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4315 131.03888 1631897.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4316 139.03265 27241.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4317 139.09824 52072.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4318 140.04034 101100.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4319 141.03566 33429.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4320 141.04825 19469.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4321 143.06389 91872.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4322 144.03552 36694.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4323 145.05458 227341.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4324 147.91982 56049.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4325 147.93188 52360.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4326 147.93575 42677.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4327 147.94106 55028.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4328 153.07755 94895.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4329 154.04378 27710.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4330 155.05132 25496.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4331 155.06427 49916.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4332 156.05936 708006.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4333 157.04344 120558.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4334 157.05453 30768.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4335 168.02261 18988.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4336 170.07477 29338.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4337 171.05882 968992.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4338 171.07022 30976.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4339 171.08282 34546.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4340 172.07808 172693.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4341 173.50877 74710.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4342 182.03879 33707.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4343 183.04619 29308.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4344 184.05394 333698.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4345 186.08231 47791.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4346 187.10153 1851092.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4347 215.09644 112225.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4348
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4349 SCANNUMBER: 2407
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4350 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4351 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4352 FORMULA: C10H19N5S
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4353 INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4354 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4355 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4356 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4357 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4358 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4359 COMPOUND_NAME: Prometryne
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4360 RETENTION_TIME: 4.990861
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4361 PRECURSOR_MZ: 242.1439
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4362 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4363 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4364 NUM PEAKS: 15
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4365 85.05116 4457818.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4366 91.03273 8009682.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4367 96.05572 6069758.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4368 102.03746 367626.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4369 110.04619 4165152.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4370 110.0716 444450.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4371 113.0825 1093208.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4372 116.0279 11189147.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4373 138.07761 4951850.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4374 144.05917 3781341.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4375 158.04646 408855.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4376 158.04967 34215304.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4377 173.50693 425480.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4378 186.08095 16656961.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4379 200.09659 2036050.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4380
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4381 SCANNUMBER: 8415
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4382 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4383 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4384 FORMULA: C19H25N2OClS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4385 INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4386 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4387 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4388 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4389 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4390 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4391 COMPOUND_NAME: Pyridaben
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4392 RETENTION_TIME: 7.556859
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4393 PRECURSOR_MZ: 365.1459
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4394 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4395 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4396 NUM PEAKS: 3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4397 147.11726 1746679.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4398 309.0834 39061400.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4399 365.14478 6893662.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4400
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4401 SCANNUMBER: 1608
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4402 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4403 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4404 FORMULA: C8H15N5S
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4405 INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4406 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4407 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4408 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4409 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4410 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4411 COMPOUND_NAME: Simetryn
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4412 RETENTION_TIME: 3.75983
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4413 PRECURSOR_MZ: 214.1124
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4414 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4415 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4416 NUM PEAKS: 12
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4417 91.03273 299056.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4418 96.05597 10435853.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4419 102.03746 159989.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4420 113.0825 349517.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4421 116.0279 6039216.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4422 124.08718 4340512.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4423 138.07761 424357.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4424 144.05917 2698291.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4425 158.04967 123923.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4426 166.10905 576911.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4427 186.08095 411980.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4428 214.11266 506708.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4429
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4430 SCANNUMBER: 2110
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4431 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4432 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4433 FORMULA: C11H10N4O3Cl2F2S
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4434 INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4435 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4436 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4437 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4438 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4439 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4440 COMPOUND_NAME: Sulfentrazone
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4441 RETENTION_TIME: 4.825635
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4442 PRECURSOR_MZ: 386.99
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4443 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4444 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4445 NUM PEAKS: 48
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4446 92.03084 36986.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4447 109.9793 24541.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4448 111.99506 13105.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4449 127.99009 18850.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4450 136.99023 73690.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4451 139.00583 127950.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4452 145.95616 142592.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4453 146.00066 61013.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4454 146.96414 17631.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4455 149.04001 58665.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4456 155.00107 516575.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4457 157.95639 179021.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4458 163.96677 638082.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4459 172.96719 294246.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4460 173.50693 15383.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4461 173.95125 25670.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4462 173.97466 222766.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4463 175.96661 26415.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4464 178.01723 464585.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4465 180.03255 13838.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4466 182.01176 108423.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4467 186.98276 774653.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4468 190.97755 43534.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4469 198.94617 336099.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4470 200.96233 30494.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4471 212.00275 22753.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4472 213.9933 128858.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4473 218.9523 26640.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4474 221.02235 12118.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4475 222.03113 12834.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4476 223.03876 132014.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4477 226.96516 14865.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4478 232.00861 308335.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4479 245.96388 122236.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4480 246.97118 31675.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4481 256.99966 41655.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4482 258.00772 138182.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4483 271.01935 68960.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4484 272.02798 110904.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4485 273.035 1123625.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4486 274.04276 16257.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4487 279.98544 298347.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4488 286.99054 64325.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4489 287.99789 19349.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4490 289.03033 15241.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4491 306.99692 72556.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4492 308.00412 68794.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4493 336.99271 19232.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4494
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4495 SCANNUMBER: 2407
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4496 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4497 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4498 FORMULA: C10H19N5S
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4499 INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4500 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4501 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4502 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4503 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4504 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4505 COMPOUND_NAME: Terbutryn
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4506 RETENTION_TIME: 4.990861
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4507 PRECURSOR_MZ: 242.1439
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4508 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4509 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4510 NUM PEAKS: 15
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4511 85.05116 4457818.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4512 91.03273 8009682.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4513 96.05572 6069758.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4514 102.03746 367626.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4515 110.04619 4165152.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4516 110.0716 444450.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4517 113.0825 1093208.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4518 116.0279 11189147.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4519 138.07761 4951850.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4520 144.05917 3781341.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4521 158.04646 408855.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4522 158.04967 34215304.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4523 173.50693 425480.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4524 186.08095 16656961.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4525 200.09659 2036050.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4526
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4527 SCANNUMBER: 1232
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4528 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4529 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4530 FORMULA: C10H7N3S
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4531 INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4532 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4533 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4534 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4535 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4536 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4537 COMPOUND_NAME: Thiabendazole
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4538 RETENTION_TIME: 2.44406
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4539 PRECURSOR_MZ: 202.0437
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4540 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4541 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4542 NUM PEAKS: 7
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4543 92.0498 482307.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4544 131.06062 3699935.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4545 143.06068 408061.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4546 158.07153 301732.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4547 170.07179 139529.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4548 175.03255 9873992.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4549 202.04396 3731232.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4550
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4551 SCANNUMBER: 1685
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4552 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4553 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4554 FORMULA: C10H9N4ClS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4555 INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4556 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4557 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4558 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4559 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4560 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4561 COMPOUND_NAME: Thiacloprid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4562 RETENTION_TIME: 4.159843
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4563 PRECURSOR_MZ: 253.0315
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4564 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4565 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4566 NUM PEAKS: 6
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4567 90.03403 1177314.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4568 91.04182 256154.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4569 98.99973 1052050.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4570 108.0446 146293.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4571 126.01085 11655971.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4572 144.02113 633179.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4573
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4574 SCANNUMBER: 1108
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4575 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4576 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4577 FORMULA: C8H10N5O3ClS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4578 INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4579 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4580 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4581 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4582 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4583 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4584 COMPOUND_NAME: Thiamethoxam
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4585 RETENTION_TIME: 2.35524
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4586 PRECURSOR_MZ: 292.0273
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4587 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4588 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4589 NUM PEAKS: 10
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4590 131.96729 856494.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4591 174.9729 61417.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4592 180.04681 65222.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4593 181.0547 129376.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4594 210.05699 499700.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4595 211.06477 3262623.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4596 245.02655 33196.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4597 246.0343 359117.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4598 248.02554 112237.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4599 292.02722 584625.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4600
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4601 SCANNUMBER: 2638
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4602 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4603 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4604 FORMULA: C9H7N3S
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4605 INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4606 SMILES: Cc1cccc2c1n1cnnc1s2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4607 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4608 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4609 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4610 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4611 COMPOUND_NAME: Tricyclazole
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4612 RETENTION_TIME: 5.514598
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4613 PRECURSOR_MZ: 190.0439
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4614 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4615 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4616 NUM PEAKS: 10
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4617 92.0498 1103195.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4618 109.01101 3220386.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4619 119.06059 619856.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4620 127.02138 192273.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4621 129.04501 178061.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4622 130.04021 316945.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4623 136.02161 16492967.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4624 137.01691 212259.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4625 163.03258 14491751.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4626 190.04391 4390148.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4627
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4628 SCANNUMBER: 2801
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4629 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4630 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4631 FORMULA: C17H12N2OCl2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4632 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4633 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4634 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4635 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4636 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4637 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4638 COMPOUND_NAME: Fenarimol
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4639 RETENTION_TIME: 6.876775
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4640 PRECURSOR_MZ: 331.0412
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4641 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4642 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4643 NUM PEAKS: 60
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4644 129.01041 62692.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4645 138.99483 4713270.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4646 139.00581 348352.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4647 140.02657 87193.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4648 149.01559 101793.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4649 156.06877 160067.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4650 157.07619 145321.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4651 160.97346 447898.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4652 161.97681 363570.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4653 164.0265 120667.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4654 165.07053 109460.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4655 178.07843 118150.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4656 183.0555 74353.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4657 184.06332 56066.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4658 185.07138 63091.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4659 189.07033 2498508.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4660 192.02161 92048.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4661 192.04518 47251.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4662 199.0313 150848.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4663 200.03886 96007.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4664 203.07297 92058.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4665 204.08092 678200.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4666 205.06487 253030.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4667 205.08929 197254.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4668 206.07339 64967.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4669 212.03918 81877.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4670 216.08105 187436.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4671 217.06558 157687.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4672 219.0323 135275.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4673 220.0406 48463.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4674 223.03162 1274143.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4675 224.03886 340107.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4676 225.04663 54849.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4677 231.0923 53552.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4678 232.07594 380360.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4679 232.09967 52199.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4680 232.99239 244669.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4681 233.08405 997290.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4682 235.00783 124586.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4683 238.04195 729158.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4684 240.05751 690775.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4685 241.04176 517674.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4686 241.06586 115853.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4687 242.08463 143951.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4688 243.09258 198185.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4689 250.04214 378960.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4690 251.0031 434485.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4691 251.02657 76166.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4692 251.05006 585923.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4693 252.03401 1565574.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4694 259.00827 2379846.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4695 259.08661 47950.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4696 266.03717 318342.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4697 267.04504 216878.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4698 267.06848 215642.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4699 268.05276 3869425.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4700 276.03445 91579.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4701 277.0527 143152.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4702 278.06161 515869.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4703 279.06857 114232.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4704
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4705 SCANNUMBER: 3202
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4706 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4707 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4708 FORMULA: C19H17N4Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4709 INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4710 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4711 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4712 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4713 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4714 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4715 COMPOUND_NAME: Fenbuconazole
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4716 RETENTION_TIME: 7.045859
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4717 PRECURSOR_MZ: 337.1223
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4718 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4719 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4720 NUM PEAKS: 9
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4721 89.03882 491858.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4722 91.05441 1708709.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4723 103.05439 763259.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4724 125.01532 31583906.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4725 128.062 614101.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4726 129.07021 1018109.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4727 139.0309 716816.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4728 155.06064 335216.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4729 163.0309 736285.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4730
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4731 SCANNUMBER: 3422
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4732 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4733 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4734 FORMULA: C16H8N5OCl2F
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4735 INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4736 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4737 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4738 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4739 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4740 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4741 COMPOUND_NAME: Fluquinconazole
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4742 RETENTION_TIME: 7.093534
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4743 PRECURSOR_MZ: 376.0173
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4744 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4745 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4746 NUM PEAKS: 22
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4747 108.02471 848273.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4748 123.99523 983397.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4749 126.03514 85852.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4750 158.97679 294325.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4751 163.03033 1264696.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4752 181.04097 120423.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4753 195.05714 105799.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4754 243.01224 134077.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4755 244.01985 783328.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4756 251.97818 94741.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4757 272.01474 3792436.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4758 278.98978 1325774.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4759 279.97287 100928.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4760 287.02576 171499.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4761 306.98392 7738432.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4762 313.02911 148350.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4763 314.03632 96754.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4764 324.99539 291864.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4765 331.97888 91552.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4766 339.01056 449848.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4767 349.00613 731296.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4768 349.98984 271485.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4769
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4770 SCANNUMBER: 1408
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4771 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4772 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4773 FORMULA: C16H13N3OF2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4774 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4775 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4776 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4777 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4778 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4779 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4780 COMPOUND_NAME: Flutriafol
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4781 RETENTION_TIME: 5.240544
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4782 PRECURSOR_MZ: 302.1111
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4783 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4784 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4785 NUM PEAKS: 11
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4786 109.04492 5549990.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4787 113.03991 603136.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4788 123.02199 197823.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4789 123.02419 14667272.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4790 123.03517 2231147.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4791 137.03973 187845.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4792 165.06996 216662.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4793 194.05283 196543.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4794 195.06081 577107.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4795 214.05884 311976.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4796 215.0668 353163.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4797
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4798 SCANNUMBER: 1202
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4799 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4800 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4801 FORMULA: C11H8N2O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4802 INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4803 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4804 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4805 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4806 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4807 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4808 COMPOUND_NAME: Fuberidazole
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4809 RETENTION_TIME: 2.456748
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4810 PRECURSOR_MZ: 185.0715
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4811 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4812 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4813 NUM PEAKS: 15
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4814 92.0498 2714348.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4815 103.05439 924742.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4816 118.05279 1356359.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4817 119.06059 1561269.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4818 128.04956 416024.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4819 129.04501 934098.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4820 129.05762 1711080.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4821 130.06528 5627980.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4822 131.06062 2006719.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4823 142.05298 1703655.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4824 143.06068 769483.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4825 155.06064 2222038.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4826 156.06877 35950644.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4827 157.07619 39653584.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4828 185.0714 6790632.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4829
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4830 SCANNUMBER: 1619
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4831 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4832 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4833 FORMULA: C15H18N3OCl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4834 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4835 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4836 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4837 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4838 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4839 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4840 COMPOUND_NAME: Cyproconazole_1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4841 RETENTION_TIME: 6.138374
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4842 PRECURSOR_MZ: 292.122
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4843 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4844 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4845 NUM PEAKS: 4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4846 89.03882 111896.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4847 125.01532 6537308.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4848 138.99483 329090.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4849 139.00581 166501.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4850
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4851 SCANNUMBER: 1786
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4852 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4853 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4854 FORMULA: C15H18N3OCl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4855 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4856 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4857 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4858 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4859 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4860 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4861 COMPOUND_NAME: Cyproconazole_2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4862 RETENTION_TIME: 6.36811
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4863 PRECURSOR_MZ: 292.1225
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4864 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4865 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4866 NUM PEAKS: 4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4867 89.03882 144933.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4868 125.01532 8553550.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4869 138.99483 403028.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4870 139.00581 198856.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4871
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4872 SCANNUMBER: 2657
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4873 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4874 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4875 FORMULA: C15H19N3OCl2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4876 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4877 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4878 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4879 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4880 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4881 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4882 COMPOUND_NAME: Diclobutrazol
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4883 RETENTION_TIME: 6.830443
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4884 PRECURSOR_MZ: 328.0983
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4885 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4886 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4887 NUM PEAKS: 11
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4888 122.99965 485826.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4889 125.01532 529574.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4890 137.01562 496542.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4891 158.97626 45675696.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4892 164.03891 599051.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4893 172.9556 1689517.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4894 172.99223 1044544.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4895 174.97104 486149.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4896 186.97108 498843.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4897 190.96622 746907.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4898 199.00793 579087.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4899
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4900 SCANNUMBER: 4342
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4901 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4902 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4903 FORMULA: C19H17N3O3Cl2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4904 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4905 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4906 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4907 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4908 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4909 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4910 COMPOUND_NAME: Difenoconazole
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4911 RETENTION_TIME: 7.351549
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4912 PRECURSOR_MZ: 406.0727
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4913 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4914 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4915 NUM PEAKS: 13
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4916 129.07021 341601.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4917 139.00626 338485.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4918 141.01048 334473.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4919 152.06247 924840.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4920 153.07042 500230.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4921 181.06517 598188.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4922 187.03149 1315167.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4923 188.03915 3752594.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4924 215.02702 454036.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4925 216.03418 363614.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4926 223.00838 2665156.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4927 251.0031 32513990.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4928 264.98291 3756956.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4929
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4930 SCANNUMBER: 3119
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4931 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4932 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4933 FORMULA: C15H17N3OCl2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4934 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4935 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4936 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4937 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4938 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4939 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4940 COMPOUND_NAME: Diniconazole
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4941 RETENTION_TIME: 6.999194
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4942 PRECURSOR_MZ: 326.0832
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4943 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4944 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4945 NUM PEAKS: 52
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4946 87.0807 115189.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4947 110.0716 52760.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4948 123.00002 65949.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4949 136.00755 116731.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4950 137.01562 125799.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4951 141.07028 87788.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4952 143.08594 53581.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4953 145.0649 52799.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4954 148.08749 54447.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4955 150.02344 61653.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4956 153.07042 57255.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4957 154.07816 75541.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4958 158.97679 4013011.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4959 162.0233 223821.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4960 164.03891 43958.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4961 165.01022 141964.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4962 166.0183 79777.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4963 169.10155 324107.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4964 170.97658 348553.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4965 172.95621 929271.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4966 172.96719 160833.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4967 172.99223 196389.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4968 175.0313 83110.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4969 176.03931 389366.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4970 179.02609 125863.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4971 180.03384 98155.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4972 182.07175 55824.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4973 182.97643 126111.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4974 184.99236 46623.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4975 185.98766 43685.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4976 189.0215 81465.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4977 189.04662 463062.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4978 190.02985 105876.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4979 191.02502 124599.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4980 193.04185 237565.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4981 196.99208 133380.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4982 203.03725 47288.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4983 203.06287 40626.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4984 204.07076 337511.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4985 205.01678 42726.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4986 207.0574 131489.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4987 209.9998 62865.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4988 216.03247 187324.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4989 217.0407 287524.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4990 224.01547 69804.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4991 230.04839 54464.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4992 234.04297 67828.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4993 240.0096 86885.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4994 252.00932 126391.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4995 264.0097 43206.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4996 270.01987 48934.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4997 278.02554 102202.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4998
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
4999 SCANNUMBER: 3124
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5000 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5001 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5002 FORMULA: C17H13N3OClF
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5003 INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5004 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5005 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5006 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5007 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5008 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5009 COMPOUND_NAME: Epoxiconazole
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5010 RETENTION_TIME: 6.999194
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5011 PRECURSOR_MZ: 330.0806
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5012 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5013 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5014 NUM PEAKS: 12
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5015 91.05464 783917.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5016 101.03878 454726.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5017 113.01572 623551.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5018 113.04023 604178.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5019 119.04978 1591248.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5020 121.04307 362239.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5021 121.04521 27069946.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5022 123.02455 5942544.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5023 123.03517 2030362.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5024 129.04501 7068444.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5025 138.99483 468356.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5026 141.01048 1219612.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5027
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5028 SCANNUMBER: 2581
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5029 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5030 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5031 FORMULA: C14H15N3O2Cl2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5032 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5033 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5034 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5035 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5036 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5037 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5038 COMPOUND_NAME: Etaconazole
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5039 RETENTION_TIME: 6.802904
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5040 PRECURSOR_MZ: 328.0626
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5041 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5042 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5043 NUM PEAKS: 10
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5044 122.99965 480348.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5045 125.01532 599928.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5046 137.01562 455760.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5047 158.97626 39434140.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5048 164.03891 610435.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5049 172.9556 1469728.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5050 172.99223 970218.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5051 174.97166 597883.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5052 190.96622 527039.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5053 199.00793 567443.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5054
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5055 SCANNUMBER: 1043
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5056 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5057 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5058 FORMULA: C11H19N3O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5059 INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5060 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5061 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5062 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5063 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5064 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5065 COMPOUND_NAME: Ethirimol
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5066 RETENTION_TIME: 2.246086
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5067 PRECURSOR_MZ: 210.1608
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5068 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5069 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5070 NUM PEAKS: 32
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5071 93.07027 325229.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5072 95.06072 869968.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5073 95.08585 891568.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5074 96.0446 781962.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5075 97.03999 1008744.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5076 98.06031 16588468.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5077 105.07019 215544.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5078 107.07314 1858556.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5079 109.0761 345145.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5080 110.06044 242964.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5081 110.0716 341679.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5082 110.09671 170712.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5083 111.07922 353713.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5084 112.11221 261603.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5085 114.06642 269861.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5086 120.081 391118.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5087 122.07138 761007.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5088 122.08405 230087.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5089 122.09672 693029.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5090 123.05569 456004.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5091 124.06344 347297.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5092 138.06627 3057256.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5093 139.07446 2046408.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5094 140.10709 14705233.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5095 150.10286 1256237.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5096 152.08211 570565.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5097 165.10242 2897067.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5098 166.09755 407251.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5099 167.10577 1091732.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5100 182.12912 2661313.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5101 193.13402 1554662.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5102 210.15997 2414378.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5103
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5104 SCANNUMBER: 2543
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5105 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5106 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5107 FORMULA: C14H17N3OCl2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5108 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5109 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5110 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5111 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5112 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5113 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5114 COMPOUND_NAME: Hexaconazole
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5115 RETENTION_TIME: 6.793731
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5116 PRECURSOR_MZ: 314.0833
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5117 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5118 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5119 NUM PEAKS: 16
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5120 115.05463 149487.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5121 123.00002 104704.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5122 125.0157 1580755.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5123 129.01041 156034.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5124 136.00755 162737.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5125 139.00626 458884.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5126 146.97656 554008.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5127 149.01559 424582.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5128 150.02344 1003022.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5129 153.01047 351412.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5130 158.97679 7629371.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5131 170.97658 545468.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5132 172.99223 112377.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5133 174.97166 740773.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5134 184.99236 690533.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5135 188.98734 151249.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5136
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5137 SCANNUMBER: 3476
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5138 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5139 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5140 FORMULA: C18H24N3OCl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5141 INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5142 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5143 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5144 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5145 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5146 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5147 COMPOUND_NAME: Ipconazole
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5148 RETENTION_TIME: 7.112235
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5149 PRECURSOR_MZ: 334.1694
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5150 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5151 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5152 NUM PEAKS: 18
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5153 89.03882 79221.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5154 95.08585 152078.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5155 109.10148 351087.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5156 115.05463 110112.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5157 116.06245 125067.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5158 125.01532 7756546.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5159 128.06239 168573.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5160 130.078 83461.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5161 139.03134 219182.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5162 142.07797 176298.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5163 149.01559 120448.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5164 151.03107 544953.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5165 155.06064 99629.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5166 156.09335 164234.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5167 163.0309 672001.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5168 165.04663 173374.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5169 177.04655 269267.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5170 191.06258 291856.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5171
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5172 SCANNUMBER: 3161
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5173 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5174 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5175 FORMULA: C17H22N3OCl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5176 INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5177 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5178 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5179 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5180 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5181 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5182 COMPOUND_NAME: Metconazole
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5183 RETENTION_TIME: 7.017605
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5184 PRECURSOR_MZ: 320.1538
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5185 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5186 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5187 NUM PEAKS: 13
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5188 95.08585 468079.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5189 107.08563 155599.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5190 125.01532 7873925.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5191 128.06239 109318.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5192 139.0309 414801.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5193 141.07028 83342.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5194 142.07797 413140.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5195 151.03107 437268.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5196 156.09335 90865.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5197 163.0309 398692.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5198 165.04663 82686.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5199 177.04655 645875.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5200 191.06258 194319.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5201
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5202 SCANNUMBER: 1883
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5203 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5204 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5205 FORMULA: C17H12N2OClF
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5206 INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5207 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5208 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5209 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5210 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5211 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5212 COMPOUND_NAME: Nuarimol
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5213 RETENTION_TIME: 6.452959
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5214 PRECURSOR_MZ: 315.0705
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5215 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5216 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5217 NUM PEAKS: 59
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5218 113.03991 15277.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5219 123.02419 689099.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5220 123.03554 68936.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5221 128.04956 14564.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5222 129.01041 14843.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5223 133.0451 22041.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5224 138.99483 1332636.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5225 139.00581 94456.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5226 140.02657 19300.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5227 146.06032 14189.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5228 148.05606 39683.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5229 149.01559 14981.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5230 155.06064 19858.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5231 156.06824 55221.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5232 157.07619 36997.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5233 164.0265 18608.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5234 175.06673 21221.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5235 176.05058 19072.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5236 177.06996 49682.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5237 183.0555 30209.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5238 183.06081 88118.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5239 184.06332 19768.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5240 184.06868 59202.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5241 196.06854 97299.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5242 197.07671 61139.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5243 203.0621 35166.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5244 204.06998 19803.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5245 204.08092 49291.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5246 205.06487 29754.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5247 207.06059 882384.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5248 208.0686 634275.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5249 209.07669 25592.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5250 217.0218 165488.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5251 219.03754 41019.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5252 222.07198 384808.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5253 223.03162 30017.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5254 223.0799 43854.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5255 224.08748 416242.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5256 225.07111 247098.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5257 225.09467 22048.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5258 231.03761 14704.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5259 232.07594 99246.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5260 234.07179 197210.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5261 235.032 192527.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5262 235.05521 28642.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5263 235.07939 264307.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5264 236.06332 486776.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5265 242.08463 14147.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5266 243.03766 1030291.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5267 250.06654 105369.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5268 251.07462 143926.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5269 251.0981 73184.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5270 252.08234 1413294.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5271 260.06421 35847.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5272 261.08243 111553.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5273 262.0907 121243.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5274 263.09796 32958.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5275 269.04013 16405.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5276 270.04846 16960.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5277
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5278 SCANNUMBER: 1764
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5279 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5280 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5281 FORMULA: C15H20N3OCl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5282 INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5283 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5284 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5285 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5286 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5287 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5288 COMPOUND_NAME: Paclobutrazol
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5289 RETENTION_TIME: 6.358851
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5290 PRECURSOR_MZ: 294.1362
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5291 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5292 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5293 NUM PEAKS: 22
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5294 87.0807 394679.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5295 89.03882 144548.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5296 91.05441 100589.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5297 95.04928 72012.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5298 102.04659 60868.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5299 103.05439 512214.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5300 113.0154 191248.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5301 115.0543 61507.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5302 116.06211 61856.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5303 125.01532 6037114.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5304 126.01882 85997.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5305 127.01254 4019573.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5306 129.07021 226797.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5307 130.078 602958.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5308 137.01562 331896.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5309 139.0309 780894.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5310 140.99162 137268.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5311 141.00285 65567.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5312 141.01048 108664.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5313 151.03107 202825.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5314 165.04663 986782.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5315 173.50876 86407.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5316
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5317 SCANNUMBER: 2459
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5318 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5319 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5320 FORMULA: C13H15N3Cl2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5321 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5322 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5323 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5324 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5325 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5326 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5327 COMPOUND_NAME: Penconazole
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5328 RETENTION_TIME: 6.747501
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5329 PRECURSOR_MZ: 284.0724
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5330 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5331 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5332 NUM PEAKS: 5
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5333 102.04659 746383.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5334 122.99965 1405085.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5335 137.01562 2859486.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5336 158.97626 62049868.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5337 172.99223 3885430.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5338
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5339 SCANNUMBER: 3131
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5340 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5341 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5342 FORMULA: C15H17N3O2Cl2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5343 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5344 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5345 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5346 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5347 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5348 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5349 COMPOUND_NAME: Propiconazole
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5350 RETENTION_TIME: 6.999194
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5351 PRECURSOR_MZ: 342.0777
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5352 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5353 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5354 NUM PEAKS: 5
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5355 122.99965 303053.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5356 158.97626 24240670.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5357 172.9556 1323126.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5358 186.97108 391981.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5359 190.96622 431621.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5360
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5361 SCANNUMBER: 2993
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5362 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5363 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5364 FORMULA: C16H22N3OCl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5365 INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5366 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5367 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5368 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5369 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5370 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5371 COMPOUND_NAME: Tebuconazole
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5372 RETENTION_TIME: 6.933391
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5373 PRECURSOR_MZ: 308.1532
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5374 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5375 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5376 NUM PEAKS: 15
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5377 89.03882 78455.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5378 103.05439 150981.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5379 115.0543 806550.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5380 116.06211 1104744.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5381 125.01532 7312966.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5382 129.07021 192428.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5383 130.078 394675.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5384 133.06488 89665.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5385 137.01562 81241.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5386 139.0309 552019.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5387 143.06068 143813.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5388 144.09352 109186.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5389 151.03107 2225088.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5390 165.04663 474739.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5391 179.0621 93619.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5392
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5393 SCANNUMBER: 1845
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5394 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5395 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5396 FORMULA: C13H11N3OCl2F4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5397 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5398 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5399 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5400 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5401 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5402 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5403 COMPOUND_NAME: Tetraconazole
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5404 RETENTION_TIME: 6.434036
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5405 PRECURSOR_MZ: 372.0302
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5406 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5407 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5408 NUM PEAKS: 6
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5409 115.05463 210733.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5410 149.01559 493803.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5411 150.02344 1143618.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5412 158.97679 15780315.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5413 176.96693 301907.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5414 184.99236 249943.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5415
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5416 SCANNUMBER: 2640
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5417 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5418 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5419 FORMULA: C15H15N3OClF3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5420 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5421 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5422 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5423 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5424 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5425 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5426 COMPOUND_NAME: Triflumizole
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5427 RETENTION_TIME: 6.821252
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5428 PRECURSOR_MZ: 346.094
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5429 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5430 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5431 NUM PEAKS: 2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5432 278.05542 29552484.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5433 346.09351 955540.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5434
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5435 SCANNUMBER: 2549
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5436 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5437 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5438 FORMULA: C17H20N3OCl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5439 INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5440 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5441 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5442 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5443 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5444 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5445 COMPOUND_NAME: Triticonazole
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5446 RETENTION_TIME: 6.793731
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5447 PRECURSOR_MZ: 318.1369
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5448 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5449 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5450 NUM PEAKS: 59
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5451 89.03882 57349.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5452 91.05464 43853.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5453 95.04953 68354.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5454 95.08585 78735.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5455 105.04505 52373.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5456 105.07019 44975.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5457 109.06509 75668.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5458 109.10148 51915.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5459 113.01572 53023.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5460 115.05463 68376.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5461 123.0806 45319.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5462 124.08866 67815.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5463 125.0157 4347652.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5464 127.01254 310325.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5465 128.06239 303332.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5466 130.078 46406.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5467 138.99483 44710.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5468 139.03134 105057.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5469 141.0033 76537.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5470 141.01048 71845.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5471 141.07028 162099.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5472 142.07797 64263.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5473 145.0649 84426.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5474 149.01559 164192.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5475 150.97079 108504.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5476 151.01263 78052.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5477 151.03107 81877.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5478 152.0202 168874.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5479 152.06247 59642.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5480 153.06992 138585.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5481 154.07816 168480.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5482 155.00728 52088.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5483 155.06064 174636.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5484 155.07307 63253.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5485 155.08603 105852.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5486 156.09389 497246.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5487 160.97346 52002.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5488 161.97681 59631.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5489 162.0233 93274.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5490 162.97058 1449389.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5491 163.0309 743940.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5492 165.04663 51233.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5493 165.06996 567265.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5494 166.07343 191274.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5495 167.0768 126513.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5496 167.08606 45824.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5497 174.97041 93433.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5498 175.0313 553302.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5499 176.03931 76155.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5500 177.04655 73758.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5501 178.96568 128779.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5502 181.10179 157033.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5503 185.07611 76498.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5504 188.98663 142622.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5505 189.04662 686868.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5506 189.05568 66741.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5507 190.04179 48399.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5508 191.06258 581232.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5509 196.12456 74697.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5510
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5511 SCANNUMBER: 3229
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5512 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5513 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5514 FORMULA: C43H69NO10
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5515 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5516 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5517 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5518 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5519 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5520 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5521 COMPOUND_NAME: Spinetoram L
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5522 RETENTION_TIME: 6.970665
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5523 PRECURSOR_MZ: 760.5021
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5524 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5525 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5526 NUM PEAKS: 21
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5527 85.06505 76410.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5528 87.04429 159491.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5529 95.04928 101292.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5530 97.06514 990457.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5531 98.09655 3217928.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5532 99.04415 293676.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5533 99.08067 604833.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5534 101.06004 88798.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5535 111.04435 94328.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5536 115.0755 369305.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5537 124.11241 164399.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5538 125.05997 306356.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5539 127.07556 185334.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5540 142.12299 6861919.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5541 157.08623 113064.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5542 160.13321 150610.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5543 169.10155 133452.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5544 173.50752 93996.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5545 183.11732 117521.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5546 211.11166 121662.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5547 213.09132 89441.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5548
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5549 SCANNUMBER: 3373
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5550 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5551 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5552 FORMULA: C49H75NO13
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5553 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5554 SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5555 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5556 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5557 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5558 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5559 COMPOUND_NAME: Emamectin benzoate
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5560 RETENTION_TIME: 6.999389
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5561 PRECURSOR_MZ: 886.5328
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5562 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5563 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5564 NUM PEAKS: 11
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5565 95.04928 292923.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5566 98.06031 268499.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5567 108.08107 688810.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5568 109.10148 229513.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5569 114.0916 233366.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5570 119.08569 201386.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5571 123.11689 375128.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5572 126.09174 1876739.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5573 140.10709 213152.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5574 158.11794 18414448.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5575 173.50876 230972.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5576
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5577 SCANNUMBER: 1283
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5578 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5579 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5580 FORMULA: C20H33NO
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5581 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5582 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5583 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5584 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5585 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5586 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5587 COMPOUND_NAME: Fenpropimorph
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5588 RETENTION_TIME: 4.613603
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5589 PRECURSOR_MZ: 304.2642
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5590 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5591 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5592 NUM PEAKS: 14
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5593 91.05441 1025363.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5594 98.09655 5764430.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5595 102.09142 427096.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5596 105.0699 3838997.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5597 107.08563 608609.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5598 116.10709 2962134.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5599 117.06997 1187727.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5600 119.08569 5923314.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5601 130.1226 4460902.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5602 132.09351 5501752.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5603 145.10147 350602.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5604 147.11678 29169826.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5605 161.13254 881881.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5606 304.26379 2555976.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5607
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5608 SCANNUMBER: 4501
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5609 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5610 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5611 FORMULA: C21H24O4Cl2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5612 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5613 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5614 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5615 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5616 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5617 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5618 COMPOUND_NAME: Spirodiclofen
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5619 RETENTION_TIME: 7.279784
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5620 PRECURSOR_MZ: 411.1127
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5621 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5622 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5623 NUM PEAKS: 3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5624 313.03357 548684.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5625 313.03952 12618725.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5626 411.11246 2380661.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5627
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5628 SCANNUMBER: 2899
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5629 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5630 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5631 FORMULA: C41H65NO10
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5632 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5633 SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5634 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5635 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5636 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5637 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5638 COMPOUND_NAME: Spinosad
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5639 RETENTION_TIME: 6.884336
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5640 PRECURSOR_MZ: 732.4695
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5641 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5642 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5643 NUM PEAKS: 24
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5644 85.06505 290872.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5645 95.08585 281431.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5646 97.06514 4107321.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5647 98.09655 11811636.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5648 99.04415 1980639.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5649 99.08067 1702591.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5650 101.05976 1777858.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5651 113.05991 355791.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5652 115.0755 428942.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5653 124.11241 549097.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5654 125.05997 1372437.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5655 129.09106 504378.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5656 142.12299 24420248.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5657 145.08598 799808.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5658 155.08551 1085827.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5659 157.08623 650576.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5660 160.13321 457492.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5661 169.10155 538427.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5662 173.50937 310025.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5663 183.08075 246373.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5664 197.09599 753984.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5665 199.07574 416158.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5666 201.0916 354498.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5667 225.09103 339682.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5668
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5669 SCANNUMBER: 1978
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5670 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5671 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5672 FORMULA: C21H27NO5
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5673 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5674 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5675 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5676 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5677 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5678 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5679 COMPOUND_NAME: Spirotetramat
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5680 RETENTION_TIME: 6.637813
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5681 PRECURSOR_MZ: 374.1972
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5682 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5683 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5684 NUM PEAKS: 25
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5685 117.07031 3145654.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5686 119.08569 1788706.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5687 131.08598 559926.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5688 143.08594 1443391.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5689 145.06535 755443.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5690 145.10147 3741174.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5691 147.08087 660014.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5692 155.08603 1939864.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5693 157.10155 488130.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5694 160.11253 518572.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5695 169.10155 615151.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5696 173.06003 2045691.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5697 173.09608 1047769.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5698 182.10933 614118.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5699 183.11732 922964.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5700 188.10699 1101991.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5701 192.09375 469162.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5702 197.13313 1231311.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5703 207.11739 667038.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5704 216.10236 45921764.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5705 225.12729 615992.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5706 244.13345 5845476.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5707 253.12317 483222.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5708 270.14972 5260680.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5709 302.17508 467268.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5710
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5711 SCANNUMBER: 2785
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5712 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5713 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5714 FORMULA: C42H69NO10
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5715 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5716 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5717 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5718 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5719 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5720 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5721 COMPOUND_NAME: Spinetoram J
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5722 RETENTION_TIME: 6.875065
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5723 PRECURSOR_MZ: 748.4996
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5724 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5725 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5726 NUM PEAKS: 19
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5727 87.04429 367892.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5728 95.04928 288081.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5729 97.06488 2777411.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5730 98.09655 8992013.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5731 99.04415 801171.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5732 99.08067 1598443.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5733 111.04435 203657.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5734 115.0755 975367.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5735 124.11241 446241.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5736 125.05997 894301.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5737 127.07556 507677.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5738 142.12299 18851726.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5739 157.08623 430463.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5740 157.10155 1058798.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5741 160.13321 524113.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5742 171.11707 230127.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5743 199.11194 246050.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5744 203.10715 581698.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5745 217.12222 236328.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5746
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5747 SCANNUMBER: 1646
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5748 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5749 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5750 FORMULA: C25H24N4F6
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5751 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5752 SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5753 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5754 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5755 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5756 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5757 COMPOUND_NAME: Hydramethylnon
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5758 RETENTION_TIME: 6.67979
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5759 PRECURSOR_MZ: 495.1986
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5760 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5761 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5762 NUM PEAKS: 48
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5763 86.09703 592073.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5764 97.07668 1102254.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5765 102.04713 162761.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5766 109.07671 152336.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5767 111.09241 210434.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5768 112.08799 1438576.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5769 112.1001 1334338.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5770 113.10799 1043525.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5771 126.10352 2018271.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5772 127.11132 687935.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5773 128.1188 2868988.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5774 151.03604 3123530.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5775 153.11414 318101.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5776 159.04243 1900688.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5777 163.12367 266550.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5778 169.04726 264978.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5779 171.04259 9972201.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5780 178.04718 949330.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5781 183.04219 978938.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5782 196.0376 218268.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5783 198.05374 693364.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5784 209.05803 231723.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5785 213.06461 1076938.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5786 214.04874 274804.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5787 218.05339 138241.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5788 223.04858 173264.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5789 225.06474 1428863.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5790 238.05968 4320120.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5791 239.08025 155000.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5792 247.08057 319312.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5793 253.14586 318558.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5794 255.08643 272181.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5795 267.08603 1563035.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5796 270.13541 250539.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5797 281.12677 392614.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5798 295.14307 440522.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5799 298.08517 500719.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5800 298.15424 170519.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5801 299.09323 317366.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5802 307.14276 192450.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5803 323.14941 13337730.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5804 328.07541 186287.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5805 334.15344 701456.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5806 348.08228 404641.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5807 353.0658 262110.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5808 366.07346 193709.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5809 368.08932 5815862.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5810 495.20059 2433116.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5811
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5812 SCANNUMBER: 742
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5813 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5814 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5815 FORMULA: C11H16N2O2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5816 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5817 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5818 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5819 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5820 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5821 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5822 COMPOUND_NAME: Aminocarb_1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5823 RETENTION_TIME: 0.8035756
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5824 PRECURSOR_MZ: 209.129
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5825 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5826 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5827 NUM PEAKS: 5
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5828 120.05733 176701.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5829 122.06016 1917070.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5830 136.07611 928093.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5831 137.08363 8823033.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5832 152.10725 186336.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5833
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5834 SCANNUMBER: 1198
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5835 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5836 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5837 FORMULA: C11H16N2O2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5838 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5839 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5840 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5841 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5842 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5843 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5844 COMPOUND_NAME: Aminocarb_2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5845 RETENTION_TIME: 1.13997
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5846 PRECURSOR_MZ: 209.129
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5847 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5848 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5849 NUM PEAKS: 5
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5850 120.05733 247123.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5851 122.06016 2666029.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5852 136.07611 1253139.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5853 137.08363 12201258.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5854 152.10725 242082.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5855
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5856 SCANNUMBER: 687
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5857 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5858 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5859 FORMULA: C9H20N2O2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5860 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5861 SMILES: CCCOC(=NCCCN(C)C)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5862 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5863 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5864 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5865 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5866 COMPOUND_NAME: Propamocarb_1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5867 RETENTION_TIME: 0.7535679
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5868 PRECURSOR_MZ: 189.1603
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5869 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5870 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5871 NUM PEAKS: 2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5872 86.0966 201548.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5873 102.05516 5038638.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5874
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5875 SCANNUMBER: 1108
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5876 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5877 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5878 FORMULA: C9H20N2O2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5879 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5880 SMILES: CCCOC(=NCCCN(C)C)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5881 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5882 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5883 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5884 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5885 COMPOUND_NAME: Propamocarb_2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5886 RETENTION_TIME: 1.081971
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5887 PRECURSOR_MZ: 189.1603
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5888 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5889 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5890 NUM PEAKS: 2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5891 86.0966 107829.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5892 102.05516 2507023.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5893
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5894 SCANNUMBER: 711
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5895 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5896 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5897 FORMULA: C11H15N3O2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5898 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5899 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5900 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5901 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5902 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5903 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5904 COMPOUND_NAME: Formetanate_1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5905 RETENTION_TIME: 0.7730471
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5906 PRECURSOR_MZ: 222.1239
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5907 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5908 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5909 NUM PEAKS: 13
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5910 93.03365 1796.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5911 107.04935 1981.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5912 111.04435 82262.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5913 118.04142 1927.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5914 120.04462 150907.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5915 121.03984 67610.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5916 122.06016 5909.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5917 122.75254 1678.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5918 150.98424 1930.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5919 165.1024 143887.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5920 173.50876 2616.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5921 200.05632 2056.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5922 208.52768 2170.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5923
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5924 SCANNUMBER: 1161
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5925 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5926 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5927 FORMULA: C11H15N3O2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5928 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5929 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5930 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5931 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5932 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5933 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5934 COMPOUND_NAME: Formetanate_2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5935 RETENTION_TIME: 1.13043
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5936 PRECURSOR_MZ: 222.1239
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5937 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5938 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5939 NUM PEAKS: 15
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5940 91.05441 6330.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5941 93.03365 27201.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5942 107.04935 4024.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5943 111.04435 131558.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5944 115.05429 3711.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5945 117.06996 5571.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5946 118.04177 4476.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5947 120.04462 274740.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5948 121.03984 113412.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5949 122.06016 7843.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5950 124.07605 4049.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5951 135.04427 4178.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5952 145.06488 3067.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5953 164.95049 3848.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5954 165.1024 263802.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5955
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5956 SCANNUMBER: 1328
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5957 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5958 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5959 FORMULA: C12H18N2O2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5960 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5961 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5962 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5963 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5964 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5965 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5966 COMPOUND_NAME: Mexacarbate
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5967 RETENTION_TIME: 1.682191
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5968 PRECURSOR_MZ: 223.1443
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5969 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5970 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5971 NUM PEAKS: 5
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5972 134.07283 2632951.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5973 136.07611 26036728.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5974 150.092 1572118.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5975 151.09932 54847764.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5976 166.12282 1541928.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5977
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5978 SCANNUMBER: 3999
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5979 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5980 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5981 FORMULA: C19H21N2OCl
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5982 INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5983 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5984 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5985 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5986 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5987 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5988 COMPOUND_NAME: Monceren
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5989 RETENTION_TIME: 7.14553
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5990 PRECURSOR_MZ: 329.1426
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5991 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5992 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5993 NUM PEAKS: 5
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5994 89.03881 550831.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5995 94.06543 635265.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5996 106.06545 446416.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5997 125.01307 512150.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5998 125.01532 37442116.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
5999
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
6000 SCANNUMBER: 2271
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
6001 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
6002 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
6003 FORMULA: C16H16N2O4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
6004 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
6005 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
6006 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
6007 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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6008 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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6009 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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6010 COMPOUND_NAME: Desmedipham
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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6011 RETENTION_TIME: 6.430396
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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6012 PRECURSOR_MZ: 301.1192
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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6013 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
6014 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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6015 NUM PEAKS: 3
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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6016 136.03947 1773399.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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6017 154.04993 1002798.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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6018 182.08162 6480130.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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diff changeset
6019
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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diff changeset
6020 SCANNUMBER: 2458
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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diff changeset
6021 IONMODE: positive
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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6022 SPECTRUMTYPE: Centroid
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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6023 FORMULA: C16H16N2O4
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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6024 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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6025 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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6026 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
6027 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
6028 IONIZATION: ESI+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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6029 LICENSE: CC BY-NC
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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6030 COMPOUND_NAME: Phenmedipham
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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6031 RETENTION_TIME: 6.570995
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
6032 PRECURSOR_MZ: 301.1185
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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6033 ADDUCT: [M+H]+
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff changeset
6034 INSTRUMENT_TYPE: LC-ESI-Orbitrap
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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6035 NUM PEAKS: 2
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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6036 136.03947 2596929.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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6037 168.06587 7038054.0
715fe77be601 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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6038