Mercurial > repos > recetox > matchms_formatter

annotate test-data/convert/msp_out.msp @ 7:d7271ecb6a6a draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
author recetox
date Tue, 02 May 2023 10:15:16 +0000
parents
children 715fe77be601
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7
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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1 SCANNUMBER: 1161
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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2 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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3 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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4 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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5 FORMULA: C4H10NO3PS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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6 INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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7 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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8 SMILES: COP(=O)(N=C(O)C)SC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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9 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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10 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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11 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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12 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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13 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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14 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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15 COMPOUND_NAME: Acephate
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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16 RETENTION_TIME: 1.232997
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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17 PRECURSOR_MZ: 184.0194
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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18 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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19 NUM PEAKS: 16
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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20 90.09368 1128.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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21 93.11512 1241.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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22 95.10279 1118.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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23 101.31465 1152.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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24 102.90688 1322.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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25 103.98039 1201.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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26 112.01607 12289.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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27 112.99994 38027.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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28 115.00399 1634.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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29 124.98121 922.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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30 128.97701 9208.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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31 132.57193 1350.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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32 135.84808 1428.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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33 142.99275 16419.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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34 147.94205 1750.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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35 173.5094 2353.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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36
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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37 SCANNUMBER: 2257
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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38 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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39 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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40 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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41 FORMULA: C12H11NO2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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42 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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43 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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44 SMILES: CN=C(Oc1cccc2c1cccc2)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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45 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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46 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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47 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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48 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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49 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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50 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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51 COMPOUND_NAME: Carbaryl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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52 RETENTION_TIME: 5.259445
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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53 PRECURSOR_MZ: 202.0863
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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54 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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55 NUM PEAKS: 1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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56 145.06491 1326147.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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57
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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58 SCANNUMBER: 1516
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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59 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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60 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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61 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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62 FORMULA: C8H16NO5P
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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63 INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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64 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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65 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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66 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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67 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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68 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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69 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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70 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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71 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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72 COMPOUND_NAME: Dicrotophos
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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73 RETENTION_TIME: 2.025499
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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74 PRECURSOR_MZ: 238.0844
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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75 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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76 NUM PEAKS: 5
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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77 112.074 102027.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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78 112.07591 9070987.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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79 127.01563 3230337.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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80 193.02605 7897744.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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81 238.08437 2973124.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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82
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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83 SCANNUMBER: 1865
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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84 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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85 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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86 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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87 FORMULA: C5H12NO3PS2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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88 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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89 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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90 SMILES: CN=C(CSP(=S)(OC)OC)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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91 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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92 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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93 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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94 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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95 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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96 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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97 COMPOUND_NAME: Dimethoate
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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98 RETENTION_TIME: 2.866696
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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99 PRECURSOR_MZ: 230.0072
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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100 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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101 NUM PEAKS: 8
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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102 88.0219 548446.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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103 124.98233 183861.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
104 142.99275 722053.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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105 156.95422 80792.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
106 170.97 1426256.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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107 197.98123 240915.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
108 198.96501 5415933.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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109 230.00722 497851.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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110
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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111 SCANNUMBER: 3852
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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112 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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113 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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114 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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115 FORMULA: C21H22NO4Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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116 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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117 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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118 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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119 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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120 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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121 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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122 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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123 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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124 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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125 COMPOUND_NAME: Dimethomorph
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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126 RETENTION_TIME: 7.060486
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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127 PRECURSOR_MZ: 388.1316
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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128 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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129 NUM PEAKS: 22
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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130 114.05532 468862.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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131 125.01571 886745.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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132 138.99484 4138370.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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133 155.0705 425164.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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134 165.05519 15513399.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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135 165.06543 350695.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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136 195.08057 386226.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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137 215.0262 490061.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
138 223.07544 702025.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
139 227.02576 230514.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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140 229.04225 216308.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
141 235.07555 241142.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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142 238.09914 1323577.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
143 242.04929 2449236.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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144 243.02142 891584.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
145 257.03726 578874.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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146 258.04443 3232295.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
147 266.0943 358273.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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148 270.04492 608851.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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149 273.06772 3866006.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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150 286.03912 483547.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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151 301.06311 4060551.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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152
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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153 SCANNUMBER: 1009
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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154 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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155 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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156 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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157 FORMULA: C2H8NO2PS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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158 INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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159 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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160 SMILES: COP(=O)(SC)N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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161 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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162 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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163 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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164 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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165 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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166 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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167 COMPOUND_NAME: Methamidophos
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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168 RETENTION_TIME: 1.153307
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
169 PRECURSOR_MZ: 142.0089
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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170 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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171 NUM PEAKS: 4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
172 98.00042 37721.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
173 109.98272 71172.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
174 112.01607 2867923.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
175 127.99321 75837.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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176
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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177 SCANNUMBER: 1924
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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178 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
179 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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180 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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181 FORMULA: C7H13O6P
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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182 INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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183 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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184 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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185 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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186 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
187 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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188 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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189 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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190 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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191 COMPOUND_NAME: Mevinphos
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
192 RETENTION_TIME: 2.876307
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
193 PRECURSOR_MZ: 225.0525
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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194 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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195 NUM PEAKS: 4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
196 99.04416 295529.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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197 127.01563 1960973.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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diff changeset
198 193.02605 1150190.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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199 225.05209 101872.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
200
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
201 SCANNUMBER: 1246
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
202 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
203 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
204 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
205 FORMULA: C5H12NO4PS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
206 INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
207 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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208 SMILES: CN=C(CSP(=O)(OC)OC)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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209 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
210 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
211 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
212 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
213 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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214 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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215 COMPOUND_NAME: Omethoate
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
216 RETENTION_TIME: 1.33423
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
217 PRECURSOR_MZ: 214.0303
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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218 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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219 NUM PEAKS: 5
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
220 104.01654 86844.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
221 124.98233 194375.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
222 127.01563 4696021.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
223 128.97701 47970.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
224 142.99275 4310988.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
225
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
226 SCANNUMBER: 5447
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
227 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
228 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
229 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
230 FORMULA: C16H20O6P2S3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
231 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
232 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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233 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
234 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
235 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
236 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
237 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
238 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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239 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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240 COMPOUND_NAME: Temephos
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
241 RETENTION_TIME: 7.736881
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
242 PRECURSOR_MZ: 466.9978
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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243 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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244 NUM PEAKS: 44
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
245 124.98233 218400.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
246 125.00596 124192.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
247 127.01563 590561.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
248 139.02167 79978.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
249 139.05467 105470.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
250 140.95975 428071.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
251 142.99275 7482486.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
252 154.99849 619650.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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253 157.00861 365474.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
254 171.02641 502869.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
255 172.03448 151150.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
256 183.02695 176056.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
257 184.03453 206568.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
258 187.02121 240339.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
259 199.02151 245544.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
260 200.02902 385101.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
261 201.03729 198527.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
262 211.03268 88063.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
263 215.01689 538632.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
264 217.03214 259530.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
265 218.98798 87371.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
266 219.02972 94609.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
267 230.99336 108101.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
268 232.03233 244260.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
269 233.00958 88058.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
270 247.02538 224924.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
271 248.03291 127038.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
272 261.98486 132283.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
273 262.99268 185876.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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274 264.00052 186556.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
275 278.98856 208891.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
276 293.00336 81563.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
277 293.99384 84250.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
278 294.96494 87413.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
279 296.99844 481380.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
280 298.0065 151600.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
281 311.01453 119733.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
282 313.01282 181581.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
283 327.99893 299098.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
284 341.00787 2218540.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
285 342.01566 293721.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
286 356.03104 227870.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
287 357.03922 75786.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
288 387.9765 125383.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
289
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
290 SCANNUMBER: 1625
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
291 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
292 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
293 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
294 FORMULA: C4H8O4Cl3P
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
295 INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
296 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
297 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
298 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
299 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
300 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
301 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
302 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
303 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
304 COMPOUND_NAME: Trichlorfon
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
305 RETENTION_TIME: 2.242985
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
306 PRECURSOR_MZ: 256.9308
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
307 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
308 NUM PEAKS: 4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
309 93.01007 104589.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
310 97.00512 72293.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
311 112.99994 32292.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
312 127.01563 3150219.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
313
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
314 SCANNUMBER: 2002
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
315 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
316 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
317 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
318 FORMULA: C8H18NO4PS2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
319 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
320 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
321 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
322 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
323 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
324 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
325 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
326 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
327 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
328 COMPOUND_NAME: Vamidothion
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
329 RETENTION_TIME: 2.914602
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
330 PRECURSOR_MZ: 288.0491
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
331 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
332 NUM PEAKS: 3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
333 118.03215 464396.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
334 146.06366 10321336.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
335 288.04907 1456244.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
336
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
337 SCANNUMBER: 1209
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
338 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
339 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
340 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
341 FORMULA: C7H14N2O4S
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
342 INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
343 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
344 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
345 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
346 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
347 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
348 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
349 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
350 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
351 COMPOUND_NAME: Aldicarb sulfone
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
352 RETENTION_TIME: 1.483623
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
353 PRECURSOR_MZ: 223.075
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
354 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
355 NUM PEAKS: 9
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
356 86.06018 763151.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
357 106.03234 330646.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
358 120.04782 16624.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
359 148.03964 11931.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
360 148.04301 1170924.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
361 166.05334 738329.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
362 208.9567 12192.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
363 223.06381 99297.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
364 223.07454 90546.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
365
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
366 SCANNUMBER: 4766
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
367 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
368 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
369 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
370 FORMULA: C20H30N2O5S
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
371 INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
372 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
373 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
374 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
375 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
376 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
377 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
378 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
379 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
380 COMPOUND_NAME: Benfuracarb
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
381 RETENTION_TIME: 7.163228
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
382 PRECURSOR_MZ: 411.1956
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
383 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
384 NUM PEAKS: 22
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
385 90.03748 30498.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
386 102.00096 69259.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
387 109.02874 31641.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
388 111.08049 29319.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
389 112.07591 44046.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
390 115.05431 43630.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
391 116.07085 30236.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
392 125.00558 53990.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
393 133.0649 58728.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
394 137.05998 23811.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
395 143.04921 51685.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
396 144.05734 107852.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
397 149.04198 61180.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
398 153.0369 175741.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
399 158.11797 70456.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
400 161.06012 99721.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
401 162.0676 971826.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
402 167.01654 45521.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
403 167.05246 131346.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
404 171.0114 23364.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
405 177.03709 172641.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
406 195.04765 2265269.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
407
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
408 SCANNUMBER: 1209
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
409 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
410 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
411 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
412 FORMULA: C7H14N2O4S
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
413 INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
414 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
415 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
416 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
417 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
418 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
419 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
420 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
421 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
422 COMPOUND_NAME: Butoxycarboxim
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
423 RETENTION_TIME: 1.483623
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
424 PRECURSOR_MZ: 223.075
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
425 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
426 NUM PEAKS: 9
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
427 86.06018 763151.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
428 106.03234 330646.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
429 120.04782 16624.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
430 148.03964 11931.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
431 148.04301 1170924.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
432 166.05334 738329.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
433 208.9567 12192.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
434 223.06381 99297.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
435 223.07454 90546.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
436
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
437 SCANNUMBER: 4928
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
438 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
439 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
440 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
441 FORMULA: C18H26N2O5S
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
442 INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
443 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
444 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
445 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
446 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
447 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
448 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
449 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
450 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
451 COMPOUND_NAME: Furathiocarb
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
452 RETENTION_TIME: 7.19165
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
453 PRECURSOR_MZ: 383.1642
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
454 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
455 NUM PEAKS: 49
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
456 87.02665 170322.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
457 90.03748 426298.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
458 91.05442 232061.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
459 95.04954 175219.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
460 97.01102 504855.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
461 105.0702 848188.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
462 107.04936 404555.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
463 107.08593 329012.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
464 109.02874 370826.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
465 109.0651 289619.0
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recetox
parents:
diff changeset
466 111.0808 200502.0
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recetox
parents:
diff changeset
467 115.05464 651489.0
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recetox
parents:
diff changeset
468 116.06246 367386.0
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recetox
parents:
diff changeset
469 117.07032 300497.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
470 118.07793 135317.0
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recetox
parents:
diff changeset
471 121.06524 216247.0
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recetox
parents:
diff changeset
472 122.03665 593314.0
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recetox
parents:
diff changeset
473 123.04434 862460.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
474 125.00596 4842440.0
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recetox
parents:
diff changeset
475 131.04935 572523.0
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recetox
parents:
diff changeset
476 133.0649 1461373.0
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recetox
parents:
diff changeset
477 134.01871 277355.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
478 134.07285 254631.0
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recetox
parents:
diff changeset
479 135.08093 991426.0
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recetox
parents:
diff changeset
480 137.05998 186090.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
481 139.02167 356706.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
482 139.05775 475631.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
483 143.04967 427124.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
484 144.05734 1163702.0
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recetox
parents:
diff changeset
485 145.0649 273080.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
486 146.07314 822073.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
487 147.04451 460929.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
488 147.08089 234097.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
489 149.00584 154496.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
490 149.04247 1446405.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
491 149.06004 3536863.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
492 153.00082 192002.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
493 153.0374 1282857.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
494 161.06012 1492726.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
495 162.0676 9461931.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
496 163.07562 216378.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
497 164.08348 6924294.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
498 165.09103 228313.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
499 167.01654 354658.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
500 167.05304 10929155.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
501 171.0114 128914.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
502 177.03709 3978125.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
503 180.02414 213051.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
504 195.04765 11849349.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
505
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
506 SCANNUMBER: 3333
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
507 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
508 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
509 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
510 FORMULA: C10H11N3OS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
511 INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
512 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
513 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
514 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
515 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
516 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
517 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
518 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
519 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
520 COMPOUND_NAME: Methabenzthiazuron
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
521 RETENTION_TIME: 6.711947
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
522 PRECURSOR_MZ: 222.0702
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
523 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
524 NUM PEAKS: 8
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
525 92.0498 456372.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
526 109.01102 367319.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
527 123.01394 375280.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
528 124.02193 2568680.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
529 132.06825 123566.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
530 150.02492 9399192.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
531 163.03316 152108.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
532 165.04836 9598566.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
533
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
534 SCANNUMBER: 1984
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
535 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
536 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
537 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
538 FORMULA: C9H16N4OS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
539 INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
540 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
541 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
542 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
543 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
544 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
545 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
546 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
547 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
548 COMPOUND_NAME: Tebuthiuron
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
549 RETENTION_TIME: 4.241355
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
550 PRECURSOR_MZ: 229.1121
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
551 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
552 NUM PEAKS: 9
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
553 88.0219 230604.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
554 89.01719 2030070.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
555 101.04233 435137.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
556 116.0279 20609154.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
557 141.04826 319289.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
558 142.04346 1851694.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
559 156.05936 1133851.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
560 157.06721 6762498.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
561 172.09081 12592908.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
562
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
563 SCANNUMBER: 2185
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
564 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
565 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
566 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
567 FORMULA: C9H8N4OS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
568 INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
569 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
570 SMILES: OC(=Nc1ccccc1)Nc1cnns1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
571 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
572 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
573 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
574 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
575 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
576 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
577 COMPOUND_NAME: Thidiazuron
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
578 RETENTION_TIME: 4.909884
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
579 PRECURSOR_MZ: 221.0497
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
580 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
581 NUM PEAKS: 7
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
582 92.04957 154355.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
583 94.0652 188105.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
584 95.04929 172328.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
585 102.0123 2547264.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
586 105.04477 127605.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
587 120.04464 76344.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
588 127.99126 615346.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
589
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
590 SCANNUMBER: 2307
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
591 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
592 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
593 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
594 FORMULA: C11H15NO2S
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
595 INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
596 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
597 SMILES: CCSCc1ccccc1OC(=NC)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
598 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
599 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
600 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
601 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
602 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
603 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
604 COMPOUND_NAME: Ethiofencarb
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
605 RETENTION_TIME: 5.074083
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
606 PRECURSOR_MZ: 226.09
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
607 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
608 NUM PEAKS: 6
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
609 95.04929 42106.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
610 105.04477 32913.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
611 107.04936 243964.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
612 120.08101 4266.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
613 134.0966 5759.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
614 147.93529 2678.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
615
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
616 SCANNUMBER: 2724
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
617 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
618 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
619 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
620 FORMULA: C11H15NO2S
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
621 INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
622 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
623 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
624 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
625 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
626 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
627 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
628 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
629 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
630 COMPOUND_NAME: Methiocarb
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
631 RETENTION_TIME: 6.352629
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
632 PRECURSOR_MZ: 226.0899
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
633 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
634 NUM PEAKS: 4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
635 121.06488 799606.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
636 122.07284 96691.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
637 169.06853 4882474.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
638 226.08951 145633.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
639
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
640 SCANNUMBER: 1753
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
641 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
642 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
643 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
644 FORMULA: C12H15NO3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
645 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
646 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
647 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
648 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
649 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
650 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
651 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
652 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
653 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
654 COMPOUND_NAME: Carbofuran
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
655 RETENTION_TIME: 4.14677
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
656 PRECURSOR_MZ: 222.1128
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
657 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
658 NUM PEAKS: 10
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
659 91.05442 804154.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
660 95.04929 737907.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
661 105.03379 225770.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
662 105.04506 153330.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
663 111.04436 105844.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
664 119.04944 164758.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
665 119.0857 227890.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
666 123.04434 10121862.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
667 137.05997 448261.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
668 147.08089 104307.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
669
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
670 SCANNUMBER: 4866
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
671 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
672 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
673 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
674 FORMULA: C15H15N2O2Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
675 INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
676 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
677 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
678 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
679 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
680 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
681 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
682 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
683 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
684 COMPOUND_NAME: Chloroxuron
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
685 RETENTION_TIME: 6.824893
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
686 PRECURSOR_MZ: 291.09
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
687 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
688 NUM PEAKS: 34
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
689 94.04169 27706.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
690 98.99973 58512.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
691 106.06546 243512.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
692 118.06519 562204.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
693 119.07315 45536.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
694 120.081 78773.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
695 126.99488 83528.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
696 128.06239 310868.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
697 129.01042 87060.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
698 139.00583 288886.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
699 145.0649 99810.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
700 146.06033 24021.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
701 147.06796 35662.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
702 149.01559 36207.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
703 152.00261 21619.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
704 154.06534 101982.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
705 155.06065 198243.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
706 155.07309 108829.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
707 163.03091 1196885.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
708 163.08679 138657.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
709 164.09476 19883.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
710 168.05711 61850.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
711 173.50755 33783.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
712 175.03131 42262.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
713 182.05989 34322.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
714 183.06813 160230.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
715 190.04181 279261.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
716 191.02574 49125.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
717 211.06313 28451.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
718 218.03699 1977628.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
719 219.04449 20961.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
720 233.15379 75598.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
721 246.03224 40845.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
722 249.18484 96150.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
723
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
724 SCANNUMBER: 2586
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
725 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
726 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
727 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
728 FORMULA: C10H13N2OCl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
729 INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
730 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
731 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
732 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
733 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
734 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
735 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
736 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
737 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
738 COMPOUND_NAME: Chlortoluron
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
739 RETENTION_TIME: 5.193264
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
740 PRECURSOR_MZ: 213.0795
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
741 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
742 NUM PEAKS: 14
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
743 89.03883 57032.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
744 95.04929 125786.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
745 96.04461 17062.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
746 98.99973 31149.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
747 104.04956 355337.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
748 105.04477 72262.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
749 105.05748 49060.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
750 113.01541 282031.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
751 125.01533 380427.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
752 132.04463 44913.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
753 133.05254 86668.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
754 140.02612 1662428.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
755 153.02165 91587.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
756 168.02145 83345.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
757
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
758 SCANNUMBER: 2273
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
759 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
760 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
761 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
762 FORMULA: C11H22N2O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
763 INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
764 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
765 SMILES: CN(C(=NC1CCCCCCC1)O)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
766 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
767 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
768 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
769 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
770 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
771 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
772 COMPOUND_NAME: Cycluron
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
773 RETENTION_TIME: 5.00998
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
774 PRECURSOR_MZ: 199.1809
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
775 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
776 NUM PEAKS: 4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
777 89.07108 1303776.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
778 111.11694 18709.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
779 147.92079 14411.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
780 147.93768 15209.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
781
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
782 SCANNUMBER: 3582
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
783 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
784 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
785 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
786 FORMULA: C14H21NO4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
787 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
788 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
789 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
790 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
791 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
792 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
793 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
794 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
795 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
796 COMPOUND_NAME: Diethofencarb
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
797 RETENTION_TIME: 6.124817
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
798 PRECURSOR_MZ: 268.1547
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
799 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
800 NUM PEAKS: 7
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
801 152.07103 98482.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
802 180.06563 117586.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
803 180.10194 441784.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
804 198.0762 507187.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
805 208.09682 172166.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
806 226.10776 6612320.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
807 268.15411 115526.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
808
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
809 SCANNUMBER: 5619
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
810 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
811 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
812 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
813 FORMULA: C14H9N2O2ClF2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
814 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
815 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
816 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
817 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
818 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
819 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
820 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
821 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
822 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
823 COMPOUND_NAME: Diflubenzuron
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
824 RETENTION_TIME: 6.959446
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
825 PRECURSOR_MZ: 311.0396
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
826 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
827 NUM PEAKS: 3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
828 141.01498 340685.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
829 158.04167 9035608.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
830 311.03952 2283440.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
831
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
832 SCANNUMBER: 3192
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
833 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
834 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
835 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
836 FORMULA: C9H10N2OCl2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
837 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
838 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
839 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
840 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
841 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
842 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
843 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
844 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
845 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
846 COMPOUND_NAME: Diuron
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
847 RETENTION_TIME: 5.711479
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
848 PRECURSOR_MZ: 233.0248
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
849 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
850 NUM PEAKS: 8
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
851 123.99487 30141.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
852 125.00295 82231.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
853 132.96072 233186.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
854 151.03258 25890.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
855 152.99777 66942.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
856 159.97182 940217.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
857 172.96721 73012.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
858 187.96654 38425.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
859
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
860 SCANNUMBER: 1320
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
861 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
862 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
863 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
864 FORMULA: C11H13NO4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
865 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
866 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
867 SMILES: CN=C(Oc1ccccc1C1OCCO1)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
868 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
869 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
870 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
871 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
872 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
873 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
874 COMPOUND_NAME: Dioxacarb
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
875 RETENTION_TIME: 2.808769
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
876 PRECURSOR_MZ: 224.092
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
877 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
878 NUM PEAKS: 6
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
879 95.04929 26554.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
880 123.04434 805609.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
881 162.05486 264649.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
882 167.07042 1519113.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
883 208.95668 21966.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
884 224.12801 18664.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
885
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
886 SCANNUMBER: 1667
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
887 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
888 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
889 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
890 FORMULA: C11H13NO4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
891 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
892 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
893 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
894 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
895 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
896 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
897 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
898 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
899 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
900 COMPOUND_NAME: Bendiocarb
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
901 RETENTION_TIME: 4.036841
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
902 PRECURSOR_MZ: 224.092
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
903 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
904 NUM PEAKS: 4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
905 109.02843 576717.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
906 167.07042 2075283.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
907 224.092 50305.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
908 224.12801 22894.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
909
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
910 SCANNUMBER: 2735
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
911 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
912 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
913 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
914 FORMULA: C12H17NO2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
915 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
916 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
917 SMILES: CCC(c1ccccc1OC(=NC)O)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
918 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
919 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
920 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
921 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
922 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
923 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
924 COMPOUND_NAME: Fenobucarb
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
925 RETENTION_TIME: 5.279047
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
926 PRECURSOR_MZ: 208.1339
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
927 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
928 NUM PEAKS: 5
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
929 95.04929 2304002.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
930 151.1118 339052.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
931 152.07103 1283617.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
932 208.13309 261671.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
933 208.15242 67196.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
934
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
935 SCANNUMBER: 7794
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
936 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
937 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
938 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
939 FORMULA: C21H11N2O3ClF6
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
940 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
941 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
942 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
943 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
944 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
945 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
946 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
947 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
948 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
949 COMPOUND_NAME: Flufenoxuron
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
950 RETENTION_TIME: 7.258582
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
951 PRECURSOR_MZ: 489.044
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
952 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
953 NUM PEAKS: 9
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
954 140.03102 198040.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
955 141.01498 8731300.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
956 141.02489 125031.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
957 158.04167 5469943.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
958 306.03055 226666.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
959 326.76685 460767.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
960 328.76389 301405.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
961 407.68225 401379.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
962 409.68002 103253.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
963
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
964 SCANNUMBER: 1879
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
965 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
966 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
967 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
968 FORMULA: C10H11N2OF3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
969 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
970 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
971 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
972 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
973 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
974 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
975 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
976 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
977 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
978 COMPOUND_NAME: Fluometuron
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
979 RETENTION_TIME: 4.295248
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
980 PRECURSOR_MZ: 233.0903
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
981 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
982 NUM PEAKS: 14
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
983 133.02617 72647.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
984 140.03056 412576.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
985 141.02579 30382.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
986 145.02599 1001995.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
987 148.03093 43335.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
988 160.03375 16242.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
989 160.037 1435798.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
990 163.0365 19807.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
991 168.02554 576288.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
992 173.03194 272722.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
993 173.50755 34131.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
994 178.04784 113811.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
995 188.03226 109696.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
996 192.06305 82452.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
997
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
998 SCANNUMBER: 3521
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
999 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1000 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1001 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1002 FORMULA: C12H10N3OCl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1003 INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1004 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1005 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1006 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1007 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1008 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1009 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1010 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1011 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1012 COMPOUND_NAME: Forchlorfenuron
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1013 RETENTION_TIME: 6.068144
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1014 PRECURSOR_MZ: 248.0593
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1015 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1016 NUM PEAKS: 6
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1017 93.04498 1144138.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1018 94.06544 222850.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1019 111.05567 15214406.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1020 129.02182 20609304.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1021 137.03458 1954463.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1022 155.00107 2962225.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1023
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1024 SCANNUMBER: 1109
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1025 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1026 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1027 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1028 FORMULA: C12H15NO4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1029 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1030 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1031 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1032 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1033 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1034 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1035 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1036 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1037 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1038 COMPOUND_NAME: 3-Hydroxycarbofuran
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1039 RETENTION_TIME: 2.534817
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1040 PRECURSOR_MZ: 238.1075
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1041 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1042 NUM PEAKS: 7
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1043 135.08051 61121.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1044 163.07562 1270756.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1045 181.08611 3459316.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1046 207.06541 67306.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1047 208.95668 38515.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1048 220.09669 446913.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1049 238.10802 398788.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1050
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1051 SCANNUMBER: 7519
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1052 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1053 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1054 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1055 FORMULA: C22H17N3O7ClF3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1056 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1057 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1058 SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1059 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1060 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1061 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1062 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1063 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1064 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1065 COMPOUND_NAME: Indoxacarb
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1066 RETENTION_TIME: 7.23968
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1067 PRECURSOR_MZ: 528.0795
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1068 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1069 NUM PEAKS: 38
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1070 104.04956 303700.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1071 127.04175 99545.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1072 128.06201 117126.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1073 132.04463 290691.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1074 134.0237 264912.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1075 137.0152 94534.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1076 142.06526 75186.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1077 149.01559 214826.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1078 150.0106 1405054.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1079 155.06065 232073.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1080 160.05058 254333.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1081 162.01057 1521152.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1082 163.01862 86648.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1083 163.03091 132653.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1084 164.02652 208730.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1085 165.03412 90438.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1086 167.0258 357529.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1087 168.02145 1690027.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1088 174.99464 101678.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1089 177.01054 92638.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1090 177.03394 231314.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1091 179.02611 358184.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1092 180.02089 413839.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1093 182.03682 119810.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1094 189.02151 643960.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1095 190.00526 1446936.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1096 190.04744 486518.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1097 194.03688 93119.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1098 195.02061 551503.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1099 203.01863 7362278.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1100 204.00897 308332.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1101 207.02065 269934.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1102 208.01628 221573.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1103 215.04312 81774.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1104 217.01668 489943.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1105 218.04218 536326.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1106 219.03232 457473.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1107 223.01553 87858.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1108
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1109 SCANNUMBER: 3798
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1110 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1111 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1112 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1113 FORMULA: C18H28N2O3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1114 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1115 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1116 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1117 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1118 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1119 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1120 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1121 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1122 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1123 COMPOUND_NAME: Iprovalicarb
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1124 RETENTION_TIME: 6.291288
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1125 PRECURSOR_MZ: 321.218
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1126 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1127 NUM PEAKS: 9
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1128 116.07085 2061421.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1129 117.10262 213026.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1130 119.0857 8088768.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1131 144.06569 976637.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1132 158.11795 349762.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1133 161.09248 110448.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1134 186.11298 1809182.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1135 203.13902 3619220.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1136 321.21719 658523.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1137
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1138 SCANNUMBER: 2221
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1139 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1140 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1141 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1142 FORMULA: C12H18N2O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1143 INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1144 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1145 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1146 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1147 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1148 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1149 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1150 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1151 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1152 COMPOUND_NAME: Isoproturon
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1153 RETENTION_TIME: 4.953308
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1154 PRECURSOR_MZ: 207.1494
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1155 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1156 NUM PEAKS: 27
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1157 91.05442 804905.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1158 92.04957 254047.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1159 93.0575 33128.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1160 93.07003 116103.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1161 94.06519 63492.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1162 95.04929 164116.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1163 103.05439 51947.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1164 104.0621 43995.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1165 105.04477 78368.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1166 105.06991 101627.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1167 106.06517 86652.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1168 107.08415 19657.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1169 107.08563 575392.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1170 108.08108 26529.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1171 109.0651 34575.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1172 115.05431 109513.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1173 117.06998 312366.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1174 118.06519 123299.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1175 119.0606 36796.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1176 119.07315 606574.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1177 120.04464 242145.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1178 132.08089 72884.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1179 134.0966 1730390.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1180 137.09615 58215.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1181 147.0919 129941.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1182 162.09142 42617.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1183 165.10242 74899.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1184
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1185 SCANNUMBER: 3991
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1186 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1187 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1188 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1189 FORMULA: C9H10N2O2Cl2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1190 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1191 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1192 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1193 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1194 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1195 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1196 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1197 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1198 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1199 COMPOUND_NAME: Linuron
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1200 RETENTION_TIME: 6.428301
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1201 PRECURSOR_MZ: 249.0202
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1202 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1203 NUM PEAKS: 17
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1204 123.99524 160993.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1205 125.00295 934482.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1206 126.01085 53171.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1207 127.0187 34132.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1208 132.96072 2098030.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1209 133.96875 42332.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1210 142.00574 58394.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1211 153.02165 907640.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1212 154.02942 31975.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1213 159.97182 1453641.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1214 160.97951 1564652.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1215 165.02161 76894.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1216 167.0009 34764.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1217 173.98759 32777.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1218 181.0168 457538.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1219 182.02429 570846.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1220 216.99352 182540.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1221
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1222 SCANNUMBER: 2948
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1223 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1224 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1225 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1226 FORMULA: C9H11N2O2Br
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1227 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1228 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1229 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1230 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1231 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1232 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1233 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1234 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1235 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1236 COMPOUND_NAME: Metobromuron
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1237 RETENTION_TIME: 5.555997
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1238 PRECURSOR_MZ: 259.0081
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1239 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1240 NUM PEAKS: 15
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1241 90.03403 60649.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1242 91.04183 2389714.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1243 92.04957 214805.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1244 93.0575 47461.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1245 110.06014 105724.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1246 119.0606 1438162.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1247 120.06829 52547.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1248 131.06062 84354.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1249 142.94916 1281698.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1250 147.05553 745419.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1251 148.06332 717928.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1252 169.95995 3654354.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1253 170.96819 2866842.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1254 183.97557 70285.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1255 226.98169 352678.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1256
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1257 SCANNUMBER: 2345
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1258 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1259 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1260 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1261 FORMULA: C9H11N2O2Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1262 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1263 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1264 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1265 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1266 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1267 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1268 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1269 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1270 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1271 COMPOUND_NAME: Monolinuron
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1272 RETENTION_TIME: 5.086284
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1273 PRECURSOR_MZ: 215.0587
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1274 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1275 NUM PEAKS: 16
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1276 90.03403 245033.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1277 91.04183 266487.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1278 92.0498 149734.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1279 93.0575 65470.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1280 98.99973 5081895.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1281 100.00744 171810.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1282 119.0606 1725493.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1283 120.06829 76212.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1284 126.01085 4292995.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1285 127.01831 4179362.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1286 131.06062 91755.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1287 140.02657 95768.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1288 141.02174 52283.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1289 147.05553 873918.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1290 148.06332 1071865.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1291 183.03224 448058.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1292
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1293 SCANNUMBER: 6056
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1294 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1295 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1296 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1297 FORMULA: C17H19NO4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1298 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1299 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1300 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1301 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1302 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1303 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1304 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1305 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1306 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1307 COMPOUND_NAME: Fenoxycarb
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1308 RETENTION_TIME: 7.007411
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1309 PRECURSOR_MZ: 302.1392
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1310 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1311 NUM PEAKS: 4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1312 88.03963 3398675.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1313 116.07085 7870537.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1314 256.09756 3714539.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1315 302.13986 4154405.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1316
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1317 SCANNUMBER: 1173
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1318 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1319 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1320 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1321 FORMULA: C9H12N2O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1322 INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1323 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1324 SMILES: CN(C(=Nc1ccccc1)O)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1325 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1326 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1327 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1328 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1329 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1330 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1331 COMPOUND_NAME: Fenuron
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1332 RETENTION_TIME: 2.603287
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1333 PRECURSOR_MZ: 165.1026
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1334 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1335 NUM PEAKS: 8
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1336 90.94795 13666.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1337 92.04957 465012.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1338 93.0575 10288.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1339 95.0478 10698.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1340 95.04929 620773.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1341 104.96333 7099.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1342 105.04477 391134.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1343 120.04464 89335.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1344
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1345 SCANNUMBER: 2001
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1346 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1347 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1348 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1349 FORMULA: C11H15NO2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1350 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1351 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1352 SMILES: CN=C(Oc1ccccc1C(C)C)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1353 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1354 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1355 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1356 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1357 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1358 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1359 COMPOUND_NAME: Isoprocarb
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1360 RETENTION_TIME: 4.552796
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1361 PRECURSOR_MZ: 194.1181
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1362 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1363 NUM PEAKS: 4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1364 95.04929 1741248.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1365 137.09615 1255669.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1366 152.07103 658146.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1367 194.11743 393850.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1368
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1369 SCANNUMBER: 8910
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1370 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1371 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1372 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1373 FORMULA: C19H18N3O4Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1374 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1375 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1376 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1377 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1378 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1379 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1380 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1381 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1382 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1383 COMPOUND_NAME: Pyraclostrobin
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1384 RETENTION_TIME: 7.421628
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1385 PRECURSOR_MZ: 388.107
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1386 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1387 NUM PEAKS: 11
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1388 162.0554 983545.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1389 163.06332 1950324.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1390 164.07108 4818863.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1391 194.08186 23217608.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1392 296.05423 282175.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1393 296.05969 5986147.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1394 324.05402 1024635.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1395 356.07611 701579.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1396 356.08151 2958382.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1397 357.08807 317478.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1398 388.10776 6476718.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1399
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1400 SCANNUMBER: 3358
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1401 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1402 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1403 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1404 FORMULA: C14H20N2O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1405 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1406 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1407 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1408 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1409 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1410 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1411 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1412 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1413 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1414 COMPOUND_NAME: Siduron_1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1415 RETENTION_TIME: 5.922128
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1416 PRECURSOR_MZ: 233.1652
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1417 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1418 NUM PEAKS: 8
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1419 92.0498 933541.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1420 93.0575 170423.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1421 94.06544 14211722.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1422 95.04929 2073643.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1423 97.10134 599721.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1424 105.04506 1075144.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1425 120.04464 1602718.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1426 137.07117 1760320.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1427
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1428 SCANNUMBER: 3451
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1429 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1430 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1431 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1432 FORMULA: C14H20N2O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1433 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1434 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1435 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1436 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1437 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1438 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1439 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1440 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1441 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1442 COMPOUND_NAME: Siduron_2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1443 RETENTION_TIME: 6.048454
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1444 PRECURSOR_MZ: 233.1654
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1445 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1446 NUM PEAKS: 8
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1447 92.04957 227079.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1448 93.0575 48287.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1449 94.06519 3308508.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1450 95.04929 491391.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1451 97.10134 147324.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1452 105.04477 331107.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1453 120.04464 414038.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1454 137.07117 494688.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1455
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1456 SCANNUMBER: 6489
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1457 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1458 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1459 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1460 FORMULA: C12H16NOClS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1461 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1462 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1463 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1464 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1465 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1466 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1467 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1468 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1469 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1470 COMPOUND_NAME: Thiobencarb
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1471 RETENTION_TIME: 7.094566
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1472 PRECURSOR_MZ: 258.0717
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1473 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1474 NUM PEAKS: 3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1475 89.03883 1114558.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1476 98.99973 585236.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1477 125.01533 28327212.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1478
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1479 SCANNUMBER: 5946
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1480 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1481 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1482 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1483 FORMULA: C15H10N2O3ClF3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1484 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1485 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1486 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1487 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1488 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1489 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1490 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1491 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1492 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1493 COMPOUND_NAME: Triflumuron
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1494 RETENTION_TIME: 6.978649
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1495 PRECURSOR_MZ: 359.0412
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1496 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1497 NUM PEAKS: 7
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1498 113.01541 658622.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1499 129.01042 138249.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1500 138.011 140957.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1501 138.99484 9851099.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1502 139.00452 474854.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1503 156.02116 3353307.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1504 178.04784 200379.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1505
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1506 SCANNUMBER: 3629
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1507 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1508 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1509 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1510 FORMULA: C10H13NO2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1511 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1512 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1513 SMILES: CC(OC(=Nc1ccccc1)O)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1514 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1515 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1516 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1517 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1518 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1519 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1520 COMPOUND_NAME: Propham
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1521 RETENTION_TIME: 6.134321
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1522 PRECURSOR_MZ: 180.1022
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1523 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1524 NUM PEAKS: 13
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1525 91.05442 8291.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1526 93.0575 2806.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1527 95.04929 8647.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1528 96.04461 67785.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1529 97.02845 206258.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1530 105.0335 4841.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1531 105.04477 6538.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1532 106.02882 185730.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1533 109.02843 2611.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1534 117.0574 2236.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1535 124.03935 187312.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1536 134.0237 14609.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1537 152.0343 3135.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1538
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1539 SCANNUMBER: 1562
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1540 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1541 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1542 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1543 FORMULA: C11H15NO3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1544 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1545 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1546 SMILES: CN=C(Oc1ccccc1OC(C)C)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1547 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1548 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1549 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1550 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1551 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1552 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1553 COMPOUND_NAME: Propoxur
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1554 RETENTION_TIME: 3.894733
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1555 PRECURSOR_MZ: 210.1129
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1556 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1557 NUM PEAKS: 6
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1558 93.03366 11976.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1559 111.04436 1112660.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1560 153.09126 254920.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1561 168.06589 785437.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1562 199.97662 26875.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1563 210.11256 38244.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1564
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1565 SCANNUMBER: 4942
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1566 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1567 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1568 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1569 FORMULA: C12H16N2OCl2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1570 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1571 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1572 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1573 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1574 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1575 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1576 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1577 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1578 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1579 COMPOUND_NAME: Neburon
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1580 RETENTION_TIME: 6.834164
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1581 PRECURSOR_MZ: 275.0721
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1582 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1583 NUM PEAKS: 12
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1584 88.11217 614563.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1585 114.09161 31817.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1586 123.99487 30163.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1587 125.00258 66386.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1588 127.01831 315476.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1589 132.96072 198326.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1590 152.99777 149347.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1591 159.97182 1502459.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1592 161.98734 127589.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1593 172.9666 45053.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1594 173.50816 20256.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1595 187.96652 106090.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1596
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1597 SCANNUMBER: 1410
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1598 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1599 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1600 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1601 FORMULA: C11H18N4O2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1602 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1603 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1604 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1605 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1606 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1607 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1608 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1609 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1610 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1611 COMPOUND_NAME: Pirimicarb
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1612 RETENTION_TIME: 2.886323
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1613 PRECURSOR_MZ: 239.1508
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1614 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1615 NUM PEAKS: 16
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1616 85.07622 1062158.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1617 94.05271 17085.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1618 109.07641 1234692.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1619 123.0557 18419.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1620 124.06345 155955.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1621 137.07117 726268.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1622 138.0789 659866.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1623 139.08681 37108.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1624 150.10287 446134.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1625 152.08211 433568.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1626 166.09756 38582.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1627 167.10577 250650.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1628 168.11327 14402.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1629 180.11363 53047.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1630 182.12914 1046026.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1631 195.16029 68565.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1632
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1633 SCANNUMBER: 3089
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1634 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1635 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1636 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1637 FORMULA: C12H17NO2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1638 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1639 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1640 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1641 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1642 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1643 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1644 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1645 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1646 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1647 COMPOUND_NAME: Promecarb
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1648 RETENTION_TIME: 5.65392
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1649 PRECURSOR_MZ: 208.1339
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1650 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1651 NUM PEAKS: 3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1652 109.0651 1911986.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1653 151.1118 3833728.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1654 208.13309 173991.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1655
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1656 SCANNUMBER: 2984
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1657 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1658 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1659 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1660 FORMULA: C9H17N5S
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1661 INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1662 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1663 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1664 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1665 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1666 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1667 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1668 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1669 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1670 COMPOUND_NAME: Ametryn
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1671 RETENTION_TIME: 4.38309
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1672 PRECURSOR_MZ: 228.1282
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1673 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1674 NUM PEAKS: 15
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1675 85.05116 494786.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1676 91.03273 2410460.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1677 96.05421 57071.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1678 96.05572 4102907.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1679 102.03746 125646.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1680 110.04619 527391.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1681 113.08218 433234.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1682 116.0279 3479269.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1683 138.07761 1659836.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1684 140.09331 43027.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1685 144.05919 1428619.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1686 158.04967 1355067.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1687 184.06534 61690.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1688 186.08095 4152044.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1689 228.12772 94575.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1690
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1691 SCANNUMBER: 7002
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1692 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1693 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1694 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1695 FORMULA: C22H17N3O5
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1696 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1697 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1698 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1699 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1700 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1701 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1702 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1703 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1704 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1705 COMPOUND_NAME: Azoxystrobin
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1706 RETENTION_TIME: 6.9269
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1707 PRECURSOR_MZ: 404.1249
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1708 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1709 NUM PEAKS: 46
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1710 120.04499 298934.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1711 129.04543 475852.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1712 130.0406 263606.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1713 133.05293 386291.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1714 134.06076 1413032.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1715 141.04556 164042.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1716 143.06114 793237.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1717 145.02927 438571.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1718 145.0527 469026.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1719 155.06116 174099.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1720 156.04523 1265874.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1721 169.04019 657911.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1722 170.04799 171763.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1723 171.03239 360415.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1724 171.05582 571918.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1725 172.03992 1796369.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1726 173.04782 282353.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1727 177.05542 349400.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1728 182.04868 292236.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1729 182.0724 305597.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1730 183.05617 4029271.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1731 199.05089 723420.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1732 200.03506 1025293.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1733 201.04263 1807636.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1734 201.06636 510108.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1735 210.04311 1974682.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1736 210.0668 342264.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1737 211.05078 355209.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1738 216.06657 1168439.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1739 246.07988 182890.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1740 272.0834 1282380.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1741 273.06769 795436.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1742 273.0907 1168355.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1743 274.07443 221912.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1744 275.08304 260482.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1745 287.08322 453884.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1746 288.06744 172169.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1747 300.07855 1244681.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1748 301.08551 3241347.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1749 312.07855 219216.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1750 315.10245 205186.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1751 316.10916 292099.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1752 328.07382 3766201.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1753 329.08087 15964814.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1754 344.10461 2718360.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1755 372.10004 167044.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1756
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1757 SCANNUMBER: 7850
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1758 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1759 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1760 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1761 FORMULA: C20H23NO3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1762 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1763 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1764 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1765 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1766 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1767 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1768 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1769 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1770 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1771 COMPOUND_NAME: Benalaxyl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1772 RETENTION_TIME: 7.079875
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1773 PRECURSOR_MZ: 326.1756
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1774 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1775 NUM PEAKS: 8
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1776 91.05441 11560916.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1777 105.0702 367839.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1778 106.06546 647312.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1779 120.081 385637.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1780 121.08883 11501126.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1781 122.09673 517871.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1782 133.08878 546024.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1783 148.11217 23207426.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1784
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1785 SCANNUMBER: 6328
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1786 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1787 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1788 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1789 FORMULA: C18H12N2OCl2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1790 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1791 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1792 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1793 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1794 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1795 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1796 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1797 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1798 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1799 COMPOUND_NAME: Boscalid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1800 RETENTION_TIME: 6.811709
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1801 PRECURSOR_MZ: 343.0408
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1802 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1803 NUM PEAKS: 27
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1804 96.04461 588528.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1805 111.99506 131288.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1806 112.03961 562594.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1807 114.01087 183518.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1808 130.00558 256565.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1809 139.99011 1220289.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1810 152.06248 66998.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1811 216.08105 60699.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1812 227.07349 93814.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1813 228.08148 96430.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1814 229.08876 93365.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1815 230.03716 77307.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1816 238.04195 58994.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1817 242.08464 181011.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1818 243.09259 680474.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1819 244.09969 317520.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1820 253.07672 424600.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1821 254.08458 657164.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1822 264.05807 118437.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1823 270.07944 187992.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1824 271.08762 5868577.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1825 272.09424 5476461.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1826 279.0686 68522.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1827 289.05276 1245064.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1828 305.04871 107573.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1829 306.05643 72921.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1830 307.06335 2958245.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1831
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1832 SCANNUMBER: 2756
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1833 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1834 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1835 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1836 FORMULA: C12H16N2O3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1837 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1838 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1839 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1840 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1841 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1842 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1843 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1844 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1845 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1846 COMPOUND_NAME: Carbetamide
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1847 RETENTION_TIME: 3.923062
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1848 PRECURSOR_MZ: 237.1238
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1849 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1850 NUM PEAKS: 12
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1851 85.07622 86855.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1852 100.07591 86451.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1853 118.08654 1614784.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1854 120.04464 757563.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1855 126.01047 99599.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1856 138.05496 54640.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1857 144.06567 88684.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1858 164.0705 45687.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1859 192.0659 2143350.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1860 237.07993 102575.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1861 237.09068 314588.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1862 237.12401 187935.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1863
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1864 SCANNUMBER: 6914
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1865 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1866 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1867 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1868 FORMULA: C15H14N3O3Cl2F3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1869 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1870 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1871 SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1872 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1873 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1874 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1875 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1876 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1877 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1878 COMPOUND_NAME: Carfentrazone ethyl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1879 RETENTION_TIME: 6.898515
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1880 PRECURSOR_MZ: 412.045
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1881 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1882 NUM PEAKS: 75
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1883 87.03558 102938.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1884 92.03108 108928.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1885 140.99028 93612.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1886 168.00159 290200.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1887 168.98535 256214.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1888 169.00954 280404.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1889 169.99326 139258.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1890 176.0387 59605.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1891 176.96758 2472383.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1892 183.0123 267100.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1893 183.99632 81664.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1894 186.01216 91455.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1895 194.98845 136592.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1896 195.99637 326492.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1897 197.00471 52605.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1898 201.9623 154634.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1899 203.97847 447264.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1900 204.96245 1832179.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1901 206.02895 92544.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1902 207.03662 171674.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1903 209.02803 384802.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1904 209.99982 113563.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1905 211.00719 472507.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1906 212.01517 66934.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1907 213.00288 312895.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1908 214.01096 51013.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1909 215.02534 55407.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1910 220.9915 95557.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1911 221.97609 58129.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1912 222.00006 181469.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1913 223.00748 74723.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1914 223.9912 1241221.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1915 226.03568 99992.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1916 227.98999 56867.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1917 228.9734 154659.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1918 228.99759 849754.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1919 229.9576 291454.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1920 230.96507 364210.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1921 231.97353 309882.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1922 232.98094 634253.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1923 233.00957 190835.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1924 233.99303 64478.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1925 236.01566 50291.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1926 239.00291 79639.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1927 240.99757 4112806.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1928 242.00581 1279056.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1929 246.98367 100821.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1930 248.98016 83634.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1931 248.9865 48588.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1932 249.9944 112801.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1933 251.02658 84213.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1934 252.03403 720952.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1935 256.96869 464576.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1936 257.95212 120792.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1937 258.96021 600062.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1938 261.00433 486923.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1939 268.00449 56951.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1940 268.99277 70677.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1941 270.00082 107703.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1942 270.98462 439596.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1943 274.97897 367619.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1944 276.97476 4577284.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1945 280.02945 127558.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1946 282.0246 396042.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1947 284.96323 117220.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1948 288.01102 1894072.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1949 290.03122 319337.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1950 298.97946 85527.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1951 302.03137 2921622.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1952 303.0383 181158.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1953 316.00662 372285.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1954 318.00153 484008.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1955 320.04153 58056.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1956 338.00775 410316.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1957 345.99677 2618042.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1958
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1959 SCANNUMBER: 5260
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1960 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1961 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1962 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1963 FORMULA: C18H14N5O2BrCl2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1964 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1965 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1966 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1967 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1968 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1969 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1970 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1971 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1972 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1973 COMPOUND_NAME: Chlorantraniliprole
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1974 RETENTION_TIME: 6.589343
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1975 PRECURSOR_MZ: 481.9785
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1976 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1977 NUM PEAKS: 4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1978 283.92297 5735542.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1979 450.93774 4907420.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1980 463.96796 71876.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1981 481.97949 1501231.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1982
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1983 SCANNUMBER: 9818
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1984 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1985 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1986 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1987 FORMULA: C14H8N4Cl2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1988 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1989 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1990 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1991 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1992 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1993 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1994 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1995 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1996 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1997 COMPOUND_NAME: Clofentezine
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1998 RETENTION_TIME: 7.397017
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
1999 PRECURSOR_MZ: 303.0207
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2000 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2001 NUM PEAKS: 5
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2002 92.0498 44376.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2003 102.03414 382179.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2004 120.04463 495630.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2005 130.04021 2783936.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2006 138.01057 2494447.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2007
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2008 SCANNUMBER: 5584
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2009 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2010 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2011 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2012 FORMULA: C14H15N3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2013 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2014 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2015 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2016 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2017 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2018 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2019 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2020 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2021 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2022 COMPOUND_NAME: Cyprodinil
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2023 RETENTION_TIME: 6.669806
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2024 PRECURSOR_MZ: 226.1346
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2025 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2026 NUM PEAKS: 68
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2027 89.03882 250501.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2028 91.05441 2917894.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2029 92.0498 1832571.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2030 92.06236 327913.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2031 93.0575 7935048.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2032 94.06544 551055.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2033 95.04928 1106686.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2034 104.04984 578815.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2035 105.04505 751939.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2036 106.06546 3348979.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2037 107.07314 366893.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2038 108.06842 996581.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2039 108.08108 5293585.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2040 109.0761 435067.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2041 110.06014 373109.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2042 115.0543 340655.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2043 116.0497 1136768.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2044 117.0574 936588.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2045 118.05279 3491518.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2046 118.06519 1243941.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2047 119.06059 3591314.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2048 123.09197 364628.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2049 124.07606 563904.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2050 130.06528 192669.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2051 131.06062 1377516.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2052 132.06825 1932161.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2053 133.07642 3211678.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2054 134.06033 753709.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2055 142.06525 584454.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2056 143.06068 1778669.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2057 143.07307 279220.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2058 144.05594 191195.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2059 144.08099 2104332.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2060 145.07616 882365.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2061 149.07127 251299.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2062 156.06825 169085.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2063 157.0762 329957.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2064 158.0838 181590.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2065 159.09198 963940.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2066 165.06998 303199.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2067 167.06058 287846.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2068 167.07332 1087973.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2069 168.06824 523675.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2070 168.08109 896186.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2071 169.07619 575896.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2072 170.0843 204211.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2073 171.09184 238779.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2074 181.07629 410526.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2075 182.08427 540213.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2076 182.09682 243307.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2077 183.07944 619682.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2078 183.09206 583441.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2079 184.08746 1461784.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2080 185.10789 904319.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2081 191.07323 180652.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2082 193.07642 1237200.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2083 194.08405 2240403.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2084 196.08698 270421.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2085 197.09528 430359.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2086 198.10313 664506.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2087 199.11044 212040.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2088 207.0918 1191559.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2089 208.10004 666594.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2090 209.10754 1644491.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2091 210.10275 4134248.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2092 211.11086 699261.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2093 224.1181 912227.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2094 226.13422 16374867.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2095
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2096 SCANNUMBER: 614
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2097 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2098 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2099 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2100 FORMULA: C6H10N6
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2101 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2102 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2103 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2104 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2105 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2106 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2107 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2108 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2109 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2110 COMPOUND_NAME: Cyromazine_1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2111 RETENTION_TIME: 0.7250975
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2112 PRECURSOR_MZ: 167.1043
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2113 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2114 NUM PEAKS: 9
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2115 85.05116 569181.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2116 108.05576 364390.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2117 110.0462 49797.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2118 125.08251 178192.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2119 127.07288 24861.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2120 139.07271 33973.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2121 150.0777 7345.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2122 151.07292 35146.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2123 167.10403 54669.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2124
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2125 SCANNUMBER: 946
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2126 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2127 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2128 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2129 FORMULA: C6H10N6
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2130 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2131 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2132 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2133 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2134 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2135 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2136 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2137 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2138 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2139 COMPOUND_NAME: Cyromazine_2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2140 RETENTION_TIME: 1.057777
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2141 PRECURSOR_MZ: 167.1043
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2142 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2143 NUM PEAKS: 12
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2144 85.05095 323769.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2145 100.08693 5287.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2146 108.05576 223896.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2147 110.0462 30873.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2148 112.06189 4105.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2149 125.08213 95867.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2150 127.07288 11228.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2151 139.07271 22781.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2152 150.0777 3986.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2153 151.07292 16833.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2154 155.01868 3272.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2155 167.10403 33800.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2156
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2157 SCANNUMBER: 7508
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2158 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2159 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2160 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2161 FORMULA: C19H22N2O3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2162 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2163 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2164 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2165 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2166 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2167 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2168 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2169 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2170 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2171 COMPOUND_NAME: Dimoxystrobin
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2172 RETENTION_TIME: 7.042906
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2173 PRECURSOR_MZ: 327.1716
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2174 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2175 NUM PEAKS: 25
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2176 89.03882 267042.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2177 91.05465 1177860.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2178 92.05786 587003.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2179 106.06546 63219.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2180 116.0497 4287725.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2181 117.0574 207058.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2182 118.06553 62777.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2183 121.06523 72575.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2184 121.08883 992075.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2185 122.09238 613096.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2186 134.06033 559976.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2187 135.08092 79495.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2188 148.07639 58182.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2189 148.11266 1671042.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2190 149.10986 53924.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2191 149.11572 1649040.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2192 178.0778 129475.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2193 180.08119 207313.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2194 193.10162 104706.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2195 194.09711 110382.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2196 195.10469 223024.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2197 221.09647 105352.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2198 222.09152 46935.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2199 222.10396 66419.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2200 223.09956 719508.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2201
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2202 SCANNUMBER: 11226
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2203 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2204 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2205 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2206 FORMULA: C20H22N2O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2207 INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2208 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2209 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2210 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2211 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2212 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2213 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2214 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2215 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2216 COMPOUND_NAME: Fenazaquin
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2217 RETENTION_TIME: 7.977267
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2218 PRECURSOR_MZ: 307.1813
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2219 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2220 NUM PEAKS: 14
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2221 91.05441 199112.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2222 103.05439 73599.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2223 104.04984 64148.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2224 105.0702 917430.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2225 117.06997 181158.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2226 119.0857 712865.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2227 121.10135 76811.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2228 130.02905 143777.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2229 131.08598 2116571.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2230 133.10155 485868.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2231 145.10149 85536.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2232 146.10915 4833104.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2233 147.05551 4215618.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2234 161.13255 3701806.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2235
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2236 SCANNUMBER: 5614
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2237 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2238 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2239 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2240 FORMULA: C14H17NO2Cl2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2241 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2242 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2243 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2244 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2245 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2246 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2247 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2248 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2249 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2250 COMPOUND_NAME: Fenhexamid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2251 RETENTION_TIME: 6.679342
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2252 PRECURSOR_MZ: 302.0717
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2253 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2254 NUM PEAKS: 6
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2255 95.01299 111399.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2256 97.10134 4001007.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2257 142.00574 470488.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2258 143.0134 1124724.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2259 177.98218 162637.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2260 302.0708 49250.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2261
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2262 SCANNUMBER: 10879
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2263 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2264 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2265 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2266 FORMULA: C24H27N3O4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2267 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2268 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2269 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2270 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2271 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2272 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2273 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2274 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2275 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2276 COMPOUND_NAME: Fenpyroximate
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2277 RETENTION_TIME: 7.825895
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2278 PRECURSOR_MZ: 422.2081
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2279 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2280 NUM PEAKS: 90
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2281 91.04206 117996.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2282 91.05465 106024.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2283 92.0498 87696.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2284 93.05774 260654.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2285 94.04169 108699.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2286 95.04953 62385.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2287 95.06073 350683.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2288 96.06861 923552.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2289 104.04984 232471.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2290 106.06546 218843.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2291 107.02439 77423.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2292 107.04966 430579.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2293 109.04004 148437.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2294 110.0716 266167.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2295 111.05566 267693.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2296 112.06348 143921.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2297 113.07121 165810.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2298 117.05774 475621.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2299 118.06553 207059.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2300 121.0638 98676.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2301 121.07632 211577.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2302 122.07175 1015735.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2303 123.05569 588803.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2304 124.05084 136544.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2305 129.05762 234973.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2306 130.06567 646047.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2307 131.06102 64470.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2308 131.07352 162979.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2309 132.04504 124496.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2310 132.06866 204911.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2311 135.04469 1656891.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2312 136.05099 82782.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2313 137.05911 95506.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2314 138.06671 5569473.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2315 139.0507 103856.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2316 141.05769 86459.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2317 142.05298 63910.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2318 142.0657 196862.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2319 143.06068 233150.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2320 143.07355 214610.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2321 144.0448 925002.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2322 144.06847 64229.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2323 144.08099 258802.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2324 145.0527 116335.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2325 145.06537 86828.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2326 145.07661 796518.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2327 146.06033 143788.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2328 146.08401 227348.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2329 155.04976 327910.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2330 155.06065 279544.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2331 156.06877 75745.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2332 157.05295 67758.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2333 157.0614 631707.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2334 157.0762 440265.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2335 158.06033 63862.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2336 158.08434 1135306.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2337 159.06828 1092296.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2338 159.09198 191557.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2339 160.07613 68662.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2340 169.07677 248853.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2341 170.06049 475510.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2342 170.0843 65958.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2343 171.05582 124587.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2344 171.09184 186652.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2345 172.07626 63322.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2346 172.08717 90299.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2347 173.07166 613565.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2348 174.07939 186701.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2349 174.10281 124566.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2350 183.0555 60224.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2351 185.0714 282332.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2352 186.05576 83272.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2353 186.10275 837404.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2354 187.08711 307005.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2355 187.11115 179545.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2356 188.08208 68182.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2357 188.09454 56664.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2358 189.10245 172485.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2359 197.0715 161124.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2360 198.07919 265419.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2361 199.07426 148687.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2362 199.08707 368116.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2363 200.08215 638373.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2364 201.10309 239504.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2365 202.09793 790032.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2366 214.09836 4878472.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2367 215.10576 1548726.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2368 230.09335 285190.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2369 231.10078 772223.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2370 366.14682 271014.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2371
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2372 SCANNUMBER: 1609
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2373 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2374 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2375 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2376 FORMULA: C9H6N3OF3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2377 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2378 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2379 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2380 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2381 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2382 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2383 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2384 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2385 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2386 COMPOUND_NAME: Flonicamid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2387 RETENTION_TIME: 1.603478
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2388 PRECURSOR_MZ: 230.054
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2389 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2390 NUM PEAKS: 22
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2391 98.04052 1513015.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2392 101.01998 130358.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2393 126.03515 270418.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2394 128.0309 1130827.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2395 129.03873 894240.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2396 134.04785 187862.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2397 135.03584 106359.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2398 136.04333 85854.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2399 140.03102 72212.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2400 144.02579 576288.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2401 146.02148 1739781.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2402 147.02966 723489.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2403 148.03722 5717933.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2404 153.04604 178370.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2405 155.04199 750642.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2406 156.02586 62411.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2407 164.03217 431199.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2408 174.01654 1374723.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2409 175.0481 152887.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2410 176.0318 1685318.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2411 183.0369 1014810.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2412 203.04269 761411.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2413
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2414 SCANNUMBER: 7721
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2415 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2416 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2417 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2418 FORMULA: C21H16N4O5ClF
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2419 INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2420 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2421 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2422 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2423 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2424 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2425 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2426 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2427 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2428 COMPOUND_NAME: Fluoxastrobin
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2429 RETENTION_TIME: 7.061409
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2430 PRECURSOR_MZ: 459.0882
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2431 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2432 NUM PEAKS: 85
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2433 90.03426 262008.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2434 93.0339 81235.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2435 95.04953 126363.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2436 104.04984 132927.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2437 105.04505 96553.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2438 106.02911 119639.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2439 111.04436 132213.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2440 118.05279 109270.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2441 119.03689 143696.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2442 120.04464 501451.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2443 122.04026 150489.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2444 129.01041 330269.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2445 129.04503 292390.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2446 130.02905 326516.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2447 130.04021 649052.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2448 132.04463 118853.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2449 134.04034 93930.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2450 138.011 2207225.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2451 138.99483 184424.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2452 139.00627 992155.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2453 144.03229 102927.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2454 145.04005 956703.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2455 150.03526 1178492.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2456 151.00616 106379.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2457 154.04019 85122.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2458 157.04028 88434.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2459 159.036 96008.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2460 160.02722 141264.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2461 160.04352 103289.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2462 161.03488 323066.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2463 162.03548 140596.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2464 162.04268 203634.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2465 162.0554 114359.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2466 163.00633 194952.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2467 163.05046 168483.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2468 164.03441 768408.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2469 168.00159 464518.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2470 170.03549 190735.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2471 175.03069 390492.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2472 176.0387 156295.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2473 178.02998 1064297.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2474 179.00104 397625.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2475 183.99632 171687.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2476 188.03847 7591765.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2477 188.05785 92062.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2478 189.04591 91704.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2479 190.04181 129380.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2480 191.02574 180590.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2481 202.04166 121581.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2482 205.04123 347646.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2483 205.06093 241613.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2484 214.00674 231209.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2485 214.0412 97985.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2486 216.05721 78878.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2487 218.03612 98376.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2488 223.00748 102872.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2489 223.9912 115573.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2490 225.05933 90781.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2491 228.04449 112509.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2492 229.02827 136264.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2493 230.03622 724472.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2494 240.04454 142077.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2495 241.05283 128789.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2496 244.05261 88750.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2497 246.0312 274116.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2498 251.06181 83031.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2499 252.06947 77596.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2500 255.03178 103007.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2501 257.04721 91609.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2502 266.01273 226670.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2503 274.06223 117152.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2504 277.06509 115503.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2505 278.07285 221625.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2506 279.05734 137186.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2507 280.06467 243149.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2508 304.0531 127719.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2509 306.0679 3047910.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2510 313.04251 87383.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2511 315.03339 303129.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2512 318.06851 266951.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2513 331.0636 304000.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2514 340.02972 444209.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2515 342.04449 118004.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2516 367.03973 216560.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2517 383.03424 104628.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2518
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2519 SCANNUMBER: 3979
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2520 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2521 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2522 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2523 FORMULA: C17H16NO2F3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2524 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2525 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2526 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2527 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2528 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2529 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2530 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2531 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2532 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2533 COMPOUND_NAME: Flutolanil
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2534 RETENTION_TIME: 6.193638
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2535 PRECURSOR_MZ: 324.1214
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2536 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2537 NUM PEAKS: 12
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2538 111.04436 4020810.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2539 121.03985 3392917.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2540 130.02905 2402830.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2541 145.02599 877135.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2542 166.06538 168609.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2543 173.02094 3306207.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2544 194.0601 203214.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2545 214.06641 383897.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2546 222.05511 217155.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2547 242.05533 161728.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2548 242.06139 15929322.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2549 262.06796 878870.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2550
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2551 SCANNUMBER: 3970
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2552 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2553 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2554 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2555 FORMULA: C17H19NO4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2556 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2557 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2558 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2559 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2560 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2561 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2562 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2563 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2564 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2565 COMPOUND_NAME: Furalaxyl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2566 RETENTION_TIME: 6.193638
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2567 PRECURSOR_MZ: 302.1392
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2568 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2569 NUM PEAKS: 1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2570 95.01299 22120298.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2571
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2572 SCANNUMBER: 2732
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2573 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2574 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2575 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2576 FORMULA: C14H14N2OCl2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2577 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2578 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2579 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2580 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2581 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2582 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2583 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2584 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2585 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2586 COMPOUND_NAME: Imazalil
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2587 RETENTION_TIME: 3.913752
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2588 PRECURSOR_MZ: 297.0566
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2589 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2590 NUM PEAKS: 17
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2591 102.04659 83349.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2592 109.0761 370634.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2593 122.99966 169161.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2594 129.07021 173674.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2595 137.01562 175055.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2596 138.02319 151710.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2597 141.0703 676682.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2598 149.01559 103927.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2599 150.02344 201572.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2600 158.97626 8128112.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2601 164.03893 173925.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2602 172.99223 1736974.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2603 175.03131 122074.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2604 176.0387 901695.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2605 186.97179 139839.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2606 200.98682 142186.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2607 255.00883 411510.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2608
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2609 SCANNUMBER: 2109
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2610 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2611 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2612 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2613 FORMULA: C9H10N5O2Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2614 INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2615 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2616 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2617 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2618 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2619 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2620 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2621 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2622 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2623 COMPOUND_NAME: Imidacloprid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2624 RETENTION_TIME: 3.079668
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2625 PRECURSOR_MZ: 256.0602
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2626 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2627 NUM PEAKS: 36
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2628 99.05553 45726.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2629 105.04505 49039.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2630 106.06546 54345.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2631 107.06065 64812.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2632 113.00283 42520.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2633 119.04804 44604.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2634 119.06059 69901.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2635 120.05593 48869.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2636 126.01085 269914.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2637 127.01869 53555.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2638 128.02625 263416.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2639 131.06062 65155.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2640 132.05562 39478.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2641 133.06364 158210.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2642 133.076 126641.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2643 134.07159 138270.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2644 141.02173 133666.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2645 146.05891 66316.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2646 146.0717 317182.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2647 147.06651 418911.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2648 148.08702 165957.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2649 158.07153 211685.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2650 159.06667 39062.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2651 159.07906 265140.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2652 166.01717 43422.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2653 167.03738 137027.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2654 173.08266 507123.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2655 174.09048 481291.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2656 175.09782 2784924.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2657 180.03256 49532.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2658 181.02791 160573.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2659 191.09306 100802.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2660 194.04849 73037.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2661 208.05171 91411.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2662 209.05724 1316587.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2663 209.05885 3531093.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2664
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2665 SCANNUMBER: 7168
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2666 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2667 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2668 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2669 FORMULA: C23H22NO4Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2670 INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2671 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2672 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2673 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2674 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2675 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2676 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2677 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2678 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2679 COMPOUND_NAME: Mandipropamid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2680 RETENTION_TIME: 6.964275
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2681 PRECURSOR_MZ: 412.1314
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2682 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2683 NUM PEAKS: 5
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2684 204.10207 530532.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2685 328.11053 16472820.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2686 356.10495 7175862.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2687 412.04471 215694.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2688 412.13226 2828841.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2689
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2690 SCANNUMBER: 7089
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2691 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2692 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2693 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2694 FORMULA: C14H13N3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2695 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2696 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2697 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2698 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2699 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2700 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2701 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2702 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2703 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2704 COMPOUND_NAME: Mepanipyrim
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2705 RETENTION_TIME: 6.936112
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2706 PRECURSOR_MZ: 224.1185
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2707 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2708 NUM PEAKS: 102
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2709 89.03882 517274.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2710 90.03403 2492239.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2711 91.04182 279822.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2712 91.05441 689902.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2713 92.0498 1156467.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2714 93.0575 1581720.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2715 94.04169 907699.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2716 94.06544 4247548.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2717 95.04928 7648441.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2718 96.04461 836099.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2719 104.04984 9863130.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2720 105.04505 4799141.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2721 105.05748 280682.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2722 106.05285 481449.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2723 106.06546 21345988.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2724 107.06065 1636304.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2725 107.07314 792818.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2726 115.05464 3041902.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2727 116.0497 1214108.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2728 117.0574 623912.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2729 118.05279 352181.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2730 118.06553 2089902.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2731 119.06059 6016274.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2732 121.07632 4716914.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2733 122.06017 546355.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2734 124.07606 570495.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2735 128.04958 351035.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2736 128.06239 268794.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2737 129.04503 342815.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2738 129.05762 223642.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2739 129.07021 809903.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2740 130.04021 505143.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2741 130.05293 226615.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2742 130.06528 631733.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2743 131.06062 6745162.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2744 132.06825 1922003.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2745 139.05466 759207.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2746 139.08679 888214.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2747 140.0497 2660486.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2748 141.05769 432867.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2749 142.06525 4535240.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2750 143.06068 6551342.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2751 143.07307 827696.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2752 146.06033 239932.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2753 146.0717 582762.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2754 147.07945 1981982.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2755 149.07127 472905.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2756 152.06248 907036.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2757 153.06992 747588.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2758 154.06532 634466.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2759 155.06065 477098.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2760 156.06825 343240.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2761 156.08081 938982.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2762 157.0762 689823.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2763 157.08888 215289.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2764 158.08434 241364.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2765 159.09198 967686.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2766 160.07613 1334605.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2767 165.05745 274138.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2768 166.06538 1659086.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2769 167.06058 783829.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2770 167.07332 1978108.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2771 168.06824 5290008.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2772 168.08109 220063.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2773 169.06438 286507.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2774 169.07619 592750.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2775 170.0968 225887.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2776 178.06569 490619.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2777 179.06082 272597.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2778 179.07304 1573880.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2779 180.08119 4503916.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2780 181.07629 4276790.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2781 181.08871 558180.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2782 182.08427 8178091.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2783 182.09682 299282.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2784 183.07944 1118528.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2785 183.09206 3652070.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2786 184.08746 3084619.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2787 184.09952 366883.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2788 185.0714 378043.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2789 190.06572 671329.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2790 191.06046 256444.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2791 191.07323 287427.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2792 192.06876 5238670.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2793 193.07642 340761.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2794 194.0717 335171.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2795 194.08405 455850.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2796 195.09225 1664615.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2797 196.0995 1003846.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2798 197.09528 319437.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2799 197.10789 734438.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2800 205.07669 7605397.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2801 206.08452 12079029.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2802 207.0798 627312.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2803 207.0918 5892684.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2804 208.08714 6327165.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2805 208.09923 895713.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2806 209.09537 7619410.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2807 221.09558 532629.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2808 222.10307 5281894.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2809 223.11121 2054946.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2810 224.119 13923746.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2811
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2812 SCANNUMBER: 1471
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2813 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2814 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2815 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2816 FORMULA: C7H14N4O3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2817 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2818 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2819 SMILES: CN=C(NN(=O)=O)NCC1COCC1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2820 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2821 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2822 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2823 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2824 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2825 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2826 COMPOUND_NAME: Dinotefuran
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2827 RETENTION_TIME: 1.502809
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2828 PRECURSOR_MZ: 203.1141
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2829 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2830 NUM PEAKS: 13
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2831 87.07939 212770.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2832 100.0872 147065.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2833 101.09495 14292.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2834 112.08705 103076.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2835 113.09509 522233.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2836 114.10273 536607.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2837 127.11057 50518.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2838 128.11842 69200.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2839 129.08989 1106553.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2840 129.12611 128089.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2841 157.12112 345152.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2842 173.11627 46987.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2843 203.11415 399504.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2844
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2845 SCANNUMBER: 8648
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2846 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2847 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2848 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2849 FORMULA: C24H16N4O2F6
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2850 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2851 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2852 SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2853 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2854 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2855 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2856 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2857 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2858 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2859 COMPOUND_NAME: Metaflumizone
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2860 RETENTION_TIME: 7.19479
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2861 PRECURSOR_MZ: 507.1251
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2862 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2863 NUM PEAKS: 33
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2864 89.03882 112603.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2865 92.0498 159120.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2866 93.0575 96261.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2867 110.06045 137716.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2868 116.0497 2188022.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2869 128.04958 82526.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2870 159.04192 72170.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2871 171.04201 111513.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2872 174.05289 67561.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2873 176.03242 127986.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2874 177.04025 145377.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2875 178.04784 4081576.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2876 190.065 44917.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2877 191.07323 105042.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2878 204.02695 55744.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2879 218.08452 1276107.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2880 219.09236 53088.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2881 220.05638 42611.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2882 221.05324 329863.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2883 233.05731 59799.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2884 238.06659 64784.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2885 240.06252 447032.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2886 245.07082 222043.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2887 247.06392 273902.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2888 247.06705 1414469.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2889 260.0687 348712.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2890 267.07318 2569566.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2891 273.06406 84541.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2892 273.07617 78440.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2893 286.07156 143270.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2894 287.07932 2154516.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2895 288.0871 575359.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2896 330.08609 207585.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2897
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2898 SCANNUMBER: 3592
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2899 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2900 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2901 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2902 FORMULA: C15H21NO4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2903 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2904 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2905 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2906 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2907 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2908 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2909 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2910 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2911 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2912 COMPOUND_NAME: Metalaxyl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2913 RETENTION_TIME: 5.550616
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2914 PRECURSOR_MZ: 280.1547
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2915 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2916 NUM PEAKS: 24
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2917 91.05441 81742.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2918 105.06991 446715.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2919 117.0574 85397.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2920 118.06519 181419.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2921 119.0857 203031.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2922 120.081 86040.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2923 121.08883 168662.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2924 130.06528 459915.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2925 131.0731 294735.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2926 132.08089 1629425.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2927 133.08878 1053467.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2928 134.09659 2186175.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2929 144.08099 390383.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2930 145.08881 2412390.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2931 146.09682 729220.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2932 147.10434 123350.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2933 148.11217 2255058.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2934 150.09151 223495.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2935 158.0966 105904.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2936 160.11201 8036024.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2937 162.12798 1800051.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2938 164.10716 139534.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2939 192.13879 614235.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2940 220.13348 136200.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2941
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2942 SCANNUMBER: 4181
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2943 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2944 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2945 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2946 FORMULA: C15H17N4Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2947 INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2948 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2949 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2950 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2951 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2952 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2953 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2954 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2955 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2956 COMPOUND_NAME: Myclobutanil
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2957 RETENTION_TIME: 6.259462
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2958 PRECURSOR_MZ: 289.1221
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2959 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2960 NUM PEAKS: 18
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2961 89.03882 46919.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2962 98.99973 29039.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2963 115.05431 84807.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2964 116.06212 93918.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2965 125.01308 47666.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2966 125.01533 2894088.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2967 128.04958 45144.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2968 130.06528 66651.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2969 137.01562 42490.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2970 149.01559 47429.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2971 150.0106 90969.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2972 151.03107 531808.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2973 153.06992 32172.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2974 164.02652 222253.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2975 166.04185 38601.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2976 168.09337 31175.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2977 175.03131 41390.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2978 178.04208 93247.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2979
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2980 SCANNUMBER: 3029
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2981 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2982 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2983 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2984 FORMULA: C14H18N2O4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2985 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2986 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2987 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2988 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2989 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2990 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2991 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2992 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2993 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2994 COMPOUND_NAME: Oxadixyl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2995 RETENTION_TIME: 4.402048
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2996 PRECURSOR_MZ: 279.1344
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2997 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2998 NUM PEAKS: 7
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
2999 102.05517 448694.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3000 132.08089 139055.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3001 133.08878 111093.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3002 160.07613 49235.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3003 192.10234 94587.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3004 219.11325 4470994.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3005 279.13367 216370.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3006
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3007 SCANNUMBER: 7968
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3008 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3009 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3010 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3011 FORMULA: C15H16N3O2Cl3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3012 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3013 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3014 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3015 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3016 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3017 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3018 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3019 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3020 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3021 COMPOUND_NAME: Prochloraz
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3022 RETENTION_TIME: 7.089308
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3023 PRECURSOR_MZ: 376.0388
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3024 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3025 NUM PEAKS: 3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3026 265.95453 2776909.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3027 308.00125 53942956.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3028 376.03964 3704219.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3029
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3030 SCANNUMBER: 2214
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3031 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3032 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3033 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3034 FORMULA: C10H19N5O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3035 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3036 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3037 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3038 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3039 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3040 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3041 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3042 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3043 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3044 COMPOUND_NAME: Prometon_1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3045 RETENTION_TIME: 3.185351
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3046 PRECURSOR_MZ: 226.1667
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3047 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3048 NUM PEAKS: 16
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3049 85.05116 254026.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3050 85.07622 1248785.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3051 86.03511 7693232.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3052 96.05572 2045746.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3053 97.03974 2776563.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3054 99.06665 1175450.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3055 100.05066 9824308.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3056 110.04619 496522.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3057 110.0716 223643.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3058 114.06643 4195590.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3059 128.08185 3094754.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3060 138.07761 783556.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3061 142.07253 19868644.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3062 168.0881 278497.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3063 170.10394 12296676.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3064 184.11964 1858746.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3065
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3066 SCANNUMBER: 2376
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3067 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3068 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3069 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3070 FORMULA: C10H19N5O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3071 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3072 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3073 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3074 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3075 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3076 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3077 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3078 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3079 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3080 COMPOUND_NAME: Prometon_2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3081 RETENTION_TIME: 3.288845
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3082 PRECURSOR_MZ: 226.1663
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3083 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3084 NUM PEAKS: 22
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3085 85.05116 203704.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3086 85.07622 1795800.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3087 86.03511 4360152.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3088 96.05572 3992152.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3089 97.03974 3296917.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3090 99.06665 489124.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3091 100.05066 11922340.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3092 110.04619 311190.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3093 110.0716 143123.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3094 113.0825 152844.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3095 114.06643 5615716.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3096 125.0461 170765.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3097 127.09787 169642.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3098 128.08185 4145137.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3099 129.0112 167032.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3100 138.07761 953215.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3101 142.07253 8482599.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3102 153.07755 208846.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3103 168.0881 343548.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3104 170.10394 12923365.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3105 184.11964 137608.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3106 226.16615 243943.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3107
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3108 SCANNUMBER: 1328
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3109 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3110 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3111 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3112 FORMULA: C10H11N5O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3113 INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3114 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3115 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3116 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3117 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3118 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3119 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3120 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3121 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3122 COMPOUND_NAME: Pymetrozine
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3123 RETENTION_TIME: 1.373368
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3124 PRECURSOR_MZ: 218.1044
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3125 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3126 NUM PEAKS: 2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3127 96.04461 383408.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3128 105.04506 15166273.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3129
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3130 SCANNUMBER: 3243
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3131 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3132 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3133 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3134 FORMULA: C13H15NO2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3135 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3136 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3137 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3138 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3139 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3140 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3141 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3142 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3143 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3144 COMPOUND_NAME: Pyracarbolid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3145 RETENTION_TIME: 4.72542
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3146 PRECURSOR_MZ: 218.1182
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3147 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3148 NUM PEAKS: 8
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3149 92.04956 222486.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3150 95.04928 559755.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3151 97.02871 2882447.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3152 97.06489 514552.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3153 105.04477 279492.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3154 107.04936 2653095.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3155 115.03907 949155.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3156 125.05998 14590636.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3157
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3158 SCANNUMBER: 3684
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3159 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3160 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3161 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3162 FORMULA: C12H13N3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3163 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3164 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3165 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3166 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3167 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3168 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3169 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3170 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3171 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3172 COMPOUND_NAME: Pyrimethanil
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3173 RETENTION_TIME: 5.598423
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3174 PRECURSOR_MZ: 200.1186
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3175 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3176 NUM PEAKS: 43
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3177 91.05441 269141.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3178 92.0498 1006183.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3179 93.0575 798806.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3180 95.04928 864623.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3181 105.04505 538940.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3182 107.06065 6806452.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3183 115.05464 651194.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3184 116.0497 189558.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3185 117.0574 297627.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3186 118.05279 470418.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3187 118.06519 941436.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3188 119.06059 1862863.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3189 125.07124 2658422.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3190 129.07021 373721.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3191 131.06062 510426.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3192 132.08089 163131.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3193 139.05466 180641.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3194 140.0497 332716.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3195 141.05769 348146.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3196 142.06525 1271766.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3197 143.06068 2584610.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3198 143.07307 643411.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3199 154.06532 150404.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3200 155.06065 150810.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3201 156.06825 358067.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3202 156.08081 843618.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3203 158.08434 235445.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3204 158.0966 250403.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3205 159.09198 1057014.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3206 166.06538 692025.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3207 167.07332 885398.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3208 168.06824 6869380.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3209 173.10771 334158.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3210 173.50755 193551.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3211 181.07629 2021052.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3212 182.08163 471666.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3213 182.08427 7602030.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3214 183.09206 8147444.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3215 184.08679 232595.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3216 185.09505 609372.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3217 198.10313 499158.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3218 199.11044 154902.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3219 200.11862 13352280.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3220
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3221 SCANNUMBER: 10159
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3222 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3223 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3224 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3225 FORMULA: C20H19NO3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3226 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3227 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3228 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3229 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3230 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3231 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3232 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3233 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3234 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3235 COMPOUND_NAME: Pyriproxyfen
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3236 RETENTION_TIME: 7.483148
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3237 PRECURSOR_MZ: 322.1441
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3238 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3239 NUM PEAKS: 21
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3240 91.05465 1995486.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3241 95.04953 2794273.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3242 96.04461 57722984.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3243 105.04505 1487815.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3244 105.0702 2138528.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3245 115.05464 2166874.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3246 119.04944 13154060.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3247 128.06239 2789226.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3248 129.07021 18069414.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3249 133.06531 2250340.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3250 134.07285 5007071.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3251 141.07028 4802710.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3252 153.07043 578116.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3253 155.06065 601649.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3254 157.06509 3489445.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3255 170.07298 834102.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3256 181.06517 682957.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3257 185.05991 13867037.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3258 186.06801 602621.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3259 194.07315 653455.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3260 199.07576 804230.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3261
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3262 SCANNUMBER: 5448
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3263 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3264 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3265 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3266 FORMULA: C17H19NO2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3267 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3268 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3269 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3270 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3271 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3272 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3273 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3274 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3275 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3276 COMPOUND_NAME: Mepronil
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3277 RETENTION_TIME: 6.63015
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3278 PRECURSOR_MZ: 270.1492
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3279 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3280 NUM PEAKS: 8
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3281 91.05465 4818532.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3282 107.04936 268915.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3283 108.0449 232011.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3284 109.0651 1528311.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3285 111.04436 177960.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3286 119.04979 16405699.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3287 119.0592 353581.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3288 136.03949 166339.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3289
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3290 SCANNUMBER: 3190
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3291 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3292 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3293 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3294 FORMULA: C18H35NO2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3295 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3296 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3297 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3298 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3299 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3300 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3301 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3302 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3303 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3304 COMPOUND_NAME: Spiroxamine_2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3305 RETENTION_TIME: 4.628222
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3306 PRECURSOR_MZ: 298.2747
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3307 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3308 NUM PEAKS: 4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3309 100.11219 10585697.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3310 102.09142 415934.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3311 126.12786 286929.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3312 144.13857 10367585.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3313
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3314 SCANNUMBER: 8797
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3315 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3316 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3317 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3318 FORMULA: C18H24N3OCl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3319 INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3320 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3321 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3322 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3323 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3324 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3325 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3326 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3327 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3328 COMPOUND_NAME: Tebufenpyrad
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3329 RETENTION_TIME: 7.223254
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3330 PRECURSOR_MZ: 334.1692
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3331 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3332 NUM PEAKS: 17
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3333 90.01088 682936.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3334 91.05441 694638.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3335 105.0702 2926113.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3336 107.08593 482744.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3337 117.02172 17275010.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3338 117.06997 1213127.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3339 119.0857 4335492.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3340 130.02946 271510.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3341 131.08559 179894.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3342 132.09351 4494128.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3343 145.05318 15327344.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3344 145.10149 224176.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3345 147.11679 8812113.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3346 171.03239 1499108.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3347 188.05853 456215.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3348 200.05861 396435.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3349 334.16821 933979.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3350
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3351 SCANNUMBER: 2214
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3352 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3353 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3354 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3355 FORMULA: C10H19N5O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3356 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3357 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3358 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3359 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3360 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3361 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3362 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3363 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3364 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3365 COMPOUND_NAME: Terbumeton_1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3366 RETENTION_TIME: 3.185351
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3367 PRECURSOR_MZ: 226.1667
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3368 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3369 NUM PEAKS: 16
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3370 85.05116 254026.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3371 85.07622 1248785.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3372 86.03511 7693232.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3373 96.05572 2045746.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3374 97.03974 2776563.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3375 99.06665 1175450.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3376 100.05066 9824308.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3377 110.04619 496522.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3378 110.0716 223643.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3379 114.06643 4195590.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3380 128.08185 3094754.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3381 138.07761 783556.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3382 142.07253 19868644.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3383 168.0881 278497.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3384 170.10394 12296676.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3385 184.11964 1858746.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3386
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3387 SCANNUMBER: 2376
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3388 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3389 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3390 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3391 FORMULA: C10H19N5O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3392 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3393 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3394 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3395 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3396 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3397 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3398 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3399 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3400 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3401 COMPOUND_NAME: Terbumeton_2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3402 RETENTION_TIME: 3.288845
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3403 PRECURSOR_MZ: 226.1663
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3404 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3405 NUM PEAKS: 22
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3406 85.05116 203704.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3407 85.07622 1795800.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3408 86.03511 4360152.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3409 96.05572 3992152.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3410 97.03974 3296917.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3411 99.06665 489124.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3412 100.05066 11922340.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3413 110.04619 311190.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3414 110.0716 143123.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3415 113.0825 152844.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3416 114.06643 5615716.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3417 125.0461 170765.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3418 127.09787 169642.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3419 128.08185 4145137.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3420 129.0112 167032.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3421 138.07761 953215.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3422 142.07253 8482599.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3423 153.07755 208846.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3424 168.0881 343548.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3425 170.10394 12923365.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3426 184.11964 137608.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3427 226.16615 243943.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3428
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3429 SCANNUMBER: 4753
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3430 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3431 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3432 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3433 FORMULA: C14H16N3O2Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3434 INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3435 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3436 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3437 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3438 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3439 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3440 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3441 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3442 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3443 COMPOUND_NAME: Triadimefon
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3444 RETENTION_TIME: 6.495691
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3445 PRECURSOR_MZ: 294.101
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3446 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3447 NUM PEAKS: 34
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3448 91.05441 220380.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3449 93.03366 110759.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3450 94.04145 226678.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3451 95.04928 293143.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3452 98.99973 2161492.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3453 103.03109 47635.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3454 105.04505 158971.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3455 107.04936 77343.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3456 109.0651 56624.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3457 110.03504 91263.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3458 110.99978 78358.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3459 111.04436 239293.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3460 113.0154 1133437.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3461 119.04944 129126.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3462 119.06059 60561.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3463 120.05734 170448.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3464 121.03985 123630.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3465 125.01533 88037.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3466 126.99488 4331208.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3467 127.03099 234800.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3468 129.01041 2984985.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3469 133.10155 53571.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3470 137.01562 52817.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3471 139.00583 1903109.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3472 141.0105 4051184.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3473 146.07265 75724.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3474 147.08089 154110.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3475 155.02592 1609516.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3476 159.02092 270169.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3477 161.09631 105167.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3478 173.50877 58953.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3479 175.07544 124355.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3480 190.09877 46793.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3481 197.073 124633.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3482
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3483 SCANNUMBER: 8085
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3484 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3485 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3486 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3487 FORMULA: C20H19N2O4F3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3488 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3489 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3490 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3491 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3492 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3493 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3494 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3495 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3496 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3497 COMPOUND_NAME: Trifloxystrobin
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3498 RETENTION_TIME: 7.117416
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3499 PRECURSOR_MZ: 409.1378
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3500 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3501 NUM PEAKS: 20
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3502 89.03905 311273.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3503 91.05465 552137.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3504 105.07049 281496.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3505 116.05004 3644672.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3506 117.05774 1059431.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3507 118.06553 996646.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3508 119.04944 261371.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3509 130.06567 752094.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3510 131.07352 3968814.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3511 132.04504 549533.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3512 132.08128 1313192.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3513 134.06033 476020.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3514 145.02644 9201794.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3515 146.06033 1786913.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3516 147.06844 435652.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3517 161.0475 625467.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3518 163.03706 449951.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3519 173.03255 3885334.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3520 186.05302 16153518.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3521 206.08214 362046.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3522
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3523 SCANNUMBER: 7511
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3524 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3525 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3526 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3527 FORMULA: C14H16Cl3NO2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3528 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3529 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3530 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3531 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3532 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3533 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3534 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3535 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3536 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3537 COMPOUND_NAME: Zoxamide
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3538 RETENTION_TIME: 7.042906
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3539 PRECURSOR_MZ: 336.0327
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3540 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3541 NUM PEAKS: 7
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3542 122.99966 189624.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3543 158.97681 2350836.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3544 160.99211 84080.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3545 176.98717 132424.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3546 186.97179 7551578.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3547 186.98138 1310863.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3548 203.99802 105210.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3549
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3550 SCANNUMBER: 10658
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3551 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3552 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3553 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3554 FORMULA: C15H8NOCl2F
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3555 INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3556 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3557 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3558 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3559 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3560 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3561 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3562 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3563 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3564 COMPOUND_NAME: Quinoxyfen
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3565 RETENTION_TIME: 7.693292
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3566 PRECURSOR_MZ: 308.0046
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3567 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3568 NUM PEAKS: 28
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3569 113.04024 951160.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3570 123.00003 519051.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3571 123.03591 2234640.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3572 133.05254 505534.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3573 150.01109 1173838.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3574 162.01112 4388227.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3575 168.02145 1536952.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3576 178.01723 957090.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3577 183.97221 586345.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3578 184.97952 1042789.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3579 196.98022 34758736.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3580 209.06372 991608.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3581 210.0717 743797.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3582 212.97452 543051.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3583 213.98238 16892596.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3584 217.02182 350576.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3585 219.02536 368183.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3586 225.03487 908834.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3587 237.05934 2476225.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3588 238.06659 390133.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3589 244.03317 3467599.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3590 245.04095 5069296.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3591 253.02917 653474.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3592 254.03786 417640.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3593 272.02798 14312807.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3594 280.00934 1380984.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3595 287.99789 1053238.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3596 308.00415 16622164.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3597
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3598 SCANNUMBER: 10564
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3599 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3600 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3601 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3602 FORMULA: C23H22O6
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3603 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3604 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3605 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3606 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3607 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3608 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3609 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3610 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3611 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3612 COMPOUND_NAME: Rotenone
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3613 RETENTION_TIME: 7.674882
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3614 PRECURSOR_MZ: 395.1498
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3615 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3616 NUM PEAKS: 118
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3617 91.05441 20240.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3618 94.04169 8976.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3619 95.04953 15733.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3620 96.05724 5644.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3621 103.05439 9409.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3622 105.04505 12948.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3623 105.0702 18947.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3624 107.04936 14407.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3625 108.05726 28276.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3626 109.0651 27746.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3627 115.05464 7748.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3628 118.04178 6690.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3629 119.04944 11358.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3630 119.0857 16350.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3631 121.06523 31422.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3632 122.03665 11422.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3633 123.04434 5563.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3634 124.05232 66924.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3635 125.05998 10770.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3636 128.06239 12472.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3637 129.07021 21798.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3638 131.04935 9618.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3639 132.05725 6374.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3640 133.02864 9569.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3641 133.06488 59218.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3642 135.04427 48791.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3643 135.08092 12734.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3644 136.05228 31669.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3645 137.05997 22461.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3646 139.07579 190263.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3647 141.07028 6275.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3648 142.07797 14608.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3649 143.08594 13615.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3650 144.05733 5067.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3651 145.0649 8486.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3652 147.04451 61525.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3653 147.08089 94625.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3654 148.0522 39063.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3655 149.02341 19610.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3656 149.06003 21143.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3657 150.06783 16274.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3658 151.03905 10391.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3659 151.07541 203001.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3660 152.04688 7942.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3661 152.06248 13044.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3662 153.05467 9160.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3663 155.0705 50109.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3664 155.08604 5247.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3665 157.06509 11481.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3666 157.10156 7250.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3667 159.0446 58047.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3668 160.05222 12860.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3669 161.02338 80194.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3670 161.0601 108267.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3671 161.09631 10911.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3672 162.0676 99660.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3673 163.03929 24087.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3674 163.07561 12092.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3675 164.04738 8000.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3676 165.05518 11042.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3677 165.06599 31937.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3678 165.09103 67666.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3679 167.03391 16070.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3680 167.07042 68033.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3681 167.08607 14650.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3682 169.06497 20549.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3683 170.07298 47466.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3684 171.0444 8000.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3685 171.08104 35499.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3686 173.06004 17137.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3687 174.06767 6932.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3688 175.03938 17059.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3689 175.07544 21766.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3690 176.04684 21189.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3691 177.05479 232262.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3692 178.05867 5911.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3693 178.0625 25475.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3694 179.07047 162479.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3695 181.04948 12121.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3696 183.08076 4979.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3697 185.05991 48654.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3698 185.09641 26209.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3699 187.03905 10827.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3700 188.04747 5292.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3701 189.05499 13091.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3702 189.09126 53174.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3703 191.07039 460509.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3704 192.07661 134602.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3705 192.07805 420800.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3706 193.04977 5384.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3707 193.0865 52606.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3708 195.08057 343831.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3709 197.05963 10859.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3710 198.06796 244073.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3711 199.07576 11375.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3712 201.09085 5454.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3713 203.07065 271508.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3714 205.0499 11121.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3715 211.07547 11767.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3716 213.05545 8031.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3717 213.09134 496635.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3718 219.06538 18652.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3719 220.07301 15899.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3720 223.07542 20667.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3721 226.06303 9493.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3722 229.08595 8069.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3723 241.08595 34858.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3724 309.07611 9652.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3725 319.09708 7916.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3726 321.11215 19786.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3727 331.09756 10399.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3728 333.11328 6140.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3729 334.08463 6723.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3730 335.12769 6532.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3731 337.1073 11225.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3732 347.091 7782.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3733 349.10764 9303.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3734 377.13797 5836.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3735
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3736 SCANNUMBER: 2214
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3737 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3738 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3739 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3740 FORMULA: C10H19N5O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3741 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3742 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3743 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3744 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3745 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3746 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3747 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3748 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3749 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3750 COMPOUND_NAME: Secbumeton_1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3751 RETENTION_TIME: 3.185351
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3752 PRECURSOR_MZ: 226.1667
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3753 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3754 NUM PEAKS: 16
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3755 85.05116 254026.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3756 85.07622 1248785.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3757 86.03511 7693232.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3758 96.05572 2045746.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3759 97.03974 2776563.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3760 99.06665 1175450.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3761 100.05066 9824308.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3762 110.04619 496522.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3763 110.0716 223643.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3764 114.06643 4195590.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3765 128.08185 3094754.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3766 138.07761 783556.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3767 142.07253 19868644.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3768 168.0881 278497.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3769 170.10394 12296676.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3770 184.11964 1858746.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3771
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3772 SCANNUMBER: 2376
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3773 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3774 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3775 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3776 FORMULA: C10H19N5O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3777 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3778 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3779 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3780 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3781 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3782 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3783 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3784 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3785 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3786 COMPOUND_NAME: Secbumeton_2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3787 RETENTION_TIME: 3.288845
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3788 PRECURSOR_MZ: 226.1663
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3789 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3790 NUM PEAKS: 22
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3791 85.05116 203704.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3792 85.07622 1795800.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3793 86.03511 4360152.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3794 96.05572 3992152.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3795 97.03974 3296917.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3796 99.06665 489124.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3797 100.05066 11922340.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3798 110.04619 311190.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3799 110.0716 143123.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3800 113.0825 152844.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3801 114.06643 5615716.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3802 125.0461 170765.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3803 127.09787 169642.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3804 128.08185 4145137.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3805 129.0112 167032.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3806 138.07761 953215.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3807 142.07253 8482599.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3808 153.07755 208846.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3809 168.0881 343548.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3810 170.10394 12923365.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3811 184.11964 137608.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3812 226.16615 243943.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3813
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3814 SCANNUMBER: 3100
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3815 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3816 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3817 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3818 FORMULA: C18H35NO2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3819 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3820 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3821 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3822 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3823 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3824 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3825 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3826 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3827 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3828 COMPOUND_NAME: Spiroxamine_1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3829 RETENTION_TIME: 4.508498
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3830 PRECURSOR_MZ: 298.2746
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3831 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3832 NUM PEAKS: 4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3833 100.11219 3396827.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3834 102.09142 137060.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3835 126.12786 85740.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3836 144.13857 3215019.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3837
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3838 SCANNUMBER: 6504
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3839 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3840 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3841 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3842 FORMULA: C8H6N2OS2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3843 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3844 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3845 SMILES: CSC(=O)c1cccc2c1snn2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3846 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3847 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3848 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3849 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3850 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3851 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3852 COMPOUND_NAME: Acibenzolar-S-methyl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3853 RETENTION_TIME: 7.209623
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3854 PRECURSOR_MZ: 210.9997
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3855 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3856 NUM PEAKS: 19
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3857 90.96726 85952.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3858 91.05441 657143.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3859 95.04928 118440.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3860 96.00319 401311.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3861 104.02592 176500.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3862 105.04505 89136.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3863 106.99528 418903.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3864 108.00302 780675.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3865 109.0107 470651.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3866 111.02646 108320.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3867 121.01091 958564.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3868 122.01855 285730.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3869 134.99037 663158.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3870 135.99904 120240.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3871 136.00926 5947453.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3872 139.97499 2000969.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3873 152.98305 216362.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3874 167.97003 464522.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3875 210.99977 327401.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3876
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3877 SCANNUMBER: 3267
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3878 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3879 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3880 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3881 FORMULA: C13H24N4O3S
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3882 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3883 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3884 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3885 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3886 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3887 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3888 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3889 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3890 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3891 COMPOUND_NAME: Bupirimate
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3892 RETENTION_TIME: 6.076324
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3893 PRECURSOR_MZ: 317.1649
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3894 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3895 NUM PEAKS: 55
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3896 86.07153 235598.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3897 93.07003 108137.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3898 95.06072 255743.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3899 95.08585 244503.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3900 96.04461 1438629.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3901 96.08099 127976.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3902 97.03999 368735.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3903 98.06032 1406789.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3904 107.07314 137145.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3905 108.01175 7604676.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3906 109.0761 227922.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3907 110.06014 169356.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3908 110.0716 162792.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3909 110.09671 354193.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3910 120.081 147452.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3911 122.07138 411681.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3912 122.09673 123475.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3913 123.05569 195728.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3914 123.09197 115035.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3915 124.06344 181991.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3916 136.0872 149699.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3917 137.05867 120788.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3918 137.09485 160672.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3919 138.06628 1098460.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3920 138.09154 233604.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3921 138.10286 398553.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3922 139.07446 1057776.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3923 139.12334 148466.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3924 140.10709 5071826.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3925 148.08701 244501.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3926 150.10286 2737236.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3927 151.07442 131788.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3928 151.11079 210989.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3929 151.12326 149447.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3930 152.08211 600122.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3931 164.08234 442472.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3932 165.08989 1444691.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3933 165.10242 2298446.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3934 166.09755 10809536.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3935 167.10577 1006139.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3936 179.12965 335810.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3937 180.11362 538952.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3938 180.14995 435438.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3939 182.12912 1149384.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3940 191.11787 124435.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3941 192.14951 246681.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3942 193.13402 1395706.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3943 194.12903 1925937.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3944 208.14435 1874942.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3945 209.17653 127377.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3946 210.15997 6891096.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3947 224.17574 413548.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3948 237.20732 1204267.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3949 262.08615 349666.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3950 272.10626 143082.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3951
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3952 SCANNUMBER: 5627
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3953 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3954 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3955 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3956 FORMULA: C16H23N3OS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3957 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3958 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3959 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3960 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3961 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3962 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3963 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3964 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3965 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3966 COMPOUND_NAME: Buprofezin
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3967 RETENTION_TIME: 7.028851
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3968 PRECURSOR_MZ: 306.1638
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3969 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3970 NUM PEAKS: 7
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3971 86.06017 3955916.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3972 95.04928 722739.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3973 102.03746 765607.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3974 102.99629 1020337.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3975 106.06516 49438552.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3976 145.04333 786651.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3977 208.05412 1036458.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3978
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3979 SCANNUMBER: 2650
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3980 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3981 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3982 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3983 FORMULA: C12H13NO2S
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3984 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3985 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3986 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3987 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3988 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3989 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3990 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3991 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3992 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3993 COMPOUND_NAME: Carboxin
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3994 RETENTION_TIME: 5.514598
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3995 PRECURSOR_MZ: 236.0745
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3996 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3997 NUM PEAKS: 21
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3998 86.99005 83162.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
3999 89.00569 35962.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4000 92.0498 113299.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4001 93.0575 2928372.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4002 94.06519 52720.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4003 95.04928 67153.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4004 99.02643 59993.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4005 104.04956 151593.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4006 105.04476 45581.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4007 115.02152 31967.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4008 120.04463 57401.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4009 124.02155 960327.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4010 128.04956 63924.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4011 132.04463 580531.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4012 138.03711 35055.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4013 143.01614 2499380.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4014 146.06033 163428.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4015 148.02174 69210.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4016 162.03714 126130.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4017 165.02444 140508.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4018 166.03207 97516.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4019
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4020 SCANNUMBER: 4128
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4021 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4022 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4023 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4024 FORMULA: C17H26NO3ClS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4025 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4026 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4027 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4028 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4029 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4030 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4031 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4032 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4033 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4034 COMPOUND_NAME: Clethodim_1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4035 RETENTION_TIME: 6.687163
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4036 PRECURSOR_MZ: 360.1401
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4037 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4038 NUM PEAKS: 93
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4039 89.0422 26517.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4040 91.05441 49957.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4041 92.04956 6055.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4042 93.0575 11783.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4043 93.07003 33788.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4044 94.06519 21009.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4045 95.04928 65958.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4046 95.0856 11343.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4047 96.04461 77264.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4048 98.06032 83926.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4049 103.05439 27407.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4050 105.04505 6981.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4051 105.07019 30263.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4052 106.06516 86354.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4053 107.04936 34964.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4054 107.08563 8621.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4055 108.0446 28107.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4056 108.08108 167346.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4057 109.0651 32723.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4058 110.06014 31720.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4059 110.09671 12453.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4060 111.04435 12775.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4061 111.06791 6651.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4062 114.05498 7671.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4063 114.0916 11353.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4064 115.0543 6778.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4065 117.05739 8001.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4066 117.06997 20495.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4067 118.06519 20951.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4068 119.04944 18911.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4069 119.06059 9053.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4070 119.0857 23128.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4071 120.04463 7579.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4072 120.081 8457.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4073 121.06487 56724.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4074 122.06016 65198.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4075 122.09673 13384.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4076 123.04433 7289.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4077 124.03934 5264.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4078 124.07605 20748.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4079 127.02138 23658.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4080 128.06201 5671.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4081 129.07021 5839.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4082 131.0731 6698.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4083 131.08559 5362.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4084 132.08089 18560.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4085 133.06488 10377.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4086 133.10155 8105.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4087 134.06033 147188.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4088 134.09659 13221.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4089 135.08049 8346.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4090 136.03949 70010.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4091 136.07568 371565.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4092 136.11234 9112.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4093 137.05997 23108.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4094 138.05496 9422.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4095 138.09154 20890.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4096 144.08099 5145.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4097 145.0649 6292.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4098 146.06033 26112.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4099 146.09634 7672.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4100 147.04402 77322.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4101 147.08089 12959.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4102 148.0759 20412.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4103 149.04733 5916.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4104 149.06003 102646.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4105 150.05499 6525.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4106 150.09151 15556.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4107 150.12804 6161.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4108 152.07053 18217.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4109 158.04488 6800.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4110 160.07613 16467.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4111 160.11201 5212.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4112 161.0601 8950.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4113 161.09631 9597.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4114 162.0554 6952.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4115 162.0914 19731.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4116 163.06274 15231.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4117 164.07106 350022.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4118 164.10716 16374.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4119 166.08664 512799.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4120 166.12283 13211.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4121 167.09418 26398.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4122 173.50754 5344.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4123 178.08673 16500.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4124 178.12309 12987.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4125 180.08443 5978.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4126 180.10194 6844.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4127 190.1227 6425.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4128 192.10233 16067.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4129 206.11787 6696.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4130 212.11047 16431.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4131 240.10542 8682.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4132
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4133 SCANNUMBER: 7016
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4134 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4135 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4136 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4137 FORMULA: C17H26NO3ClS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4138 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4139 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4140 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4141 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4142 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4143 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4144 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4145 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4146 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4147 COMPOUND_NAME: Clethodim_2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4148 RETENTION_TIME: 7.277172
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4149 PRECURSOR_MZ: 360.1401
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4150 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4151 NUM PEAKS: 68
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4152 89.0422 98238.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4153 91.05464 171745.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4154 93.05774 38046.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4155 93.07027 136004.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4156 94.06543 101832.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4157 95.04953 227900.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4158 95.08585 40869.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4159 96.04461 221541.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4160 98.06032 529705.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4161 103.05467 131256.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4162 105.07019 127685.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4163 106.06545 53082.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4164 107.04936 136788.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4165 107.08593 34588.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4166 108.0446 65341.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4167 108.08108 867554.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4168 109.0651 107578.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4169 110.06044 125419.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4170 111.04435 54097.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4171 111.06822 33474.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4172 114.0916 70953.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4173 117.07031 92684.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4174 118.06553 57896.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4175 119.04944 77592.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4176 119.0857 101869.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4177 120.081 44118.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4178 121.06523 314215.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4179 122.06016 283363.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4180 122.09673 58647.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4181 124.07605 110151.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4182 127.02138 108658.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4183 133.10155 43604.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4184 134.06033 82368.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4185 134.09659 80374.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4186 135.08092 42793.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4187 136.07613 1946515.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4188 136.11234 44348.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4189 137.05997 112159.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4190 138.05539 37327.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4191 138.09154 107538.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4192 146.06033 140672.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4193 146.09682 35123.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4194 147.04449 448482.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4195 147.06795 32058.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4196 147.08089 54066.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4197 148.0759 90038.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4198 149.06003 660024.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4199 150.09151 33706.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4200 152.07103 119001.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4201 161.0601 46725.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4202 161.09631 40686.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4203 162.09196 88271.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4204 163.06331 31458.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4205 164.07106 2144695.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4206 164.10716 97593.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4207 166.08664 3133889.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4208 166.12283 98337.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4209 167.09418 133413.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4210 177.07883 31343.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4211 178.12309 80524.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4212 179.09425 38320.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4213 180.10194 39682.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4214 190.1227 42958.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4215 192.10233 115116.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4216 206.11787 45529.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4217 208.13387 37258.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4218 212.11047 103531.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4219 240.10542 87328.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4220
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4221 SCANNUMBER: 1358
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4222 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4223 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4224 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4225 FORMULA: C6H8N5O2ClS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4226 INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4227 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4228 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4229 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4230 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4231 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4232 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4233 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4234 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4235 COMPOUND_NAME: Clothianidin
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4236 RETENTION_TIME: 2.767634
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4237 PRECURSOR_MZ: 250.0162
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4238 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4239 NUM PEAKS: 12
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4240 113.01702 68898.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4241 131.96729 1556136.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4242 146.97801 24619.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4243 168.04659 701063.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4244 169.05435 2394222.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4245 172.98125 33776.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4246 174.9729 46060.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4247 203.01552 30320.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4248 204.02304 121736.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4249 206.01546 199604.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4250 220.01871 34828.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4251 250.01668 782407.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4252
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4253 SCANNUMBER: 4651
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4254 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4255 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4256 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4257 FORMULA: C13H13N4O2ClS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4258 INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4259 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4260 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4261 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4262 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4263 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4264 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4265 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4266 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4267 COMPOUND_NAME: Cyazofamid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4268 RETENTION_TIME: 6.824718
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4269 PRECURSOR_MZ: 325.0526
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4270 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4271 NUM PEAKS: 14
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4272 108.01175 7160721.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4273 216.03249 215458.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4274 217.0407 634975.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4275 218.0482 106134.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4276 225.11369 156877.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4277 226.12143 91884.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4278 233.06017 429313.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4279 251.07034 448093.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4280 251.10664 310661.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4281 261.09036 1553497.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4282 279.10236 522333.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4283 325.052 1817226.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4284 325.14325 121241.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4285 325.23611 85648.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4286
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4287 SCANNUMBER: 2873
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4288 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4289 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4290 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4291 FORMULA: C13H9N4OCl2F3S
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4292 INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4293 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4294 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4295 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4296 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4297 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4298 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4299 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4300 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4301 COMPOUND_NAME: Ethiprole
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4302 RETENTION_TIME: 5.828761
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4303 PRECURSOR_MZ: 396.991
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4304 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4305 NUM PEAKS: 11
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4306 212.94865 522963.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4307 227.9595 466048.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4308 240.95441 720208.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4309 254.9706 13822754.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4310 263.97287 158454.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4311 271.93167 238242.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4312 288.95517 162603.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4313 288.96835 478467.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4314 315.97946 548987.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4315 323.93817 233169.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4316 350.94952 1933706.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4317
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4318 SCANNUMBER: 3176
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4319 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4320 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4321 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4322 FORMULA: C13H18O5S
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4323 INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4324 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4325 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4326 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4327 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4328 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4329 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4330 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4331 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4332 COMPOUND_NAME: Ethofumesate
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4333 RETENTION_TIME: 6.01901
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4334 PRECURSOR_MZ: 287.0957
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4335 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4336 NUM PEAKS: 10
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4337 121.06523 2086509.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4338 149.09618 158152.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4339 161.0601 278315.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4340 162.0676 51729.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4341 163.07561 321436.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4342 179.07047 102226.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4343 241.05281 803837.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4344 259.06424 3450423.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4345 277.07498 105295.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4346 287.09497 1000737.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4347
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4348 SCANNUMBER: 4022
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4349 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4350 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4351 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4352 FORMULA: C17H17N3OS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4353 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4354 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4355 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4356 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4357 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4358 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4359 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4360 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4361 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4362 COMPOUND_NAME: Fenamidone
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4363 RETENTION_TIME: 6.626915
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4364 PRECURSOR_MZ: 312.1172
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4365 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4366 NUM PEAKS: 23
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4367 92.0498 32114948.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4368 103.05439 9639649.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4369 104.04984 654872.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4370 118.05279 339058.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4371 120.081 4707760.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4372 124.07605 564026.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4373 133.06364 333596.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4374 133.07642 2035568.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4375 134.07159 10042268.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4376 150.02492 4123380.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4377 158.07153 1565433.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4378 161.07108 557286.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4379 165.04834 2679578.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4380 170.09679 350930.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4381 194.09637 1767185.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4382 195.09152 465030.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4383 206.08372 504328.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4384 207.06779 429040.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4385 211.12321 535099.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4386 219.09235 850480.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4387 221.0947 1138537.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4388 236.11884 5452674.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4389 237.04855 688489.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4390
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4391 SCANNUMBER: 3428
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4392 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4393 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4394 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4395 FORMULA: C12H4N4OCl2F6S
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4396 INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4397 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4398 SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4399 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4400 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4401 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4402 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4403 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4404 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4405 COMPOUND_NAME: Fipronil
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4406 RETENTION_TIME: 6.367518
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4407 PRECURSOR_MZ: 436.9474
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4408 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4409 NUM PEAKS: 44
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4410 85.96982 4313.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4411 113.00444 3712.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4412 113.98832 5133.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4413 139.99144 7362.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4414 212.94781 4882.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4415 221.00912 225249.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4416 227.95949 26131.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4417 228.96689 57334.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4418 229.97443 5477.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4419 238.95135 20431.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4420 239.95872 31698.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4421 240.95441 5173.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4422 246.00426 38514.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4423 246.98785 4361.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4424 249.00337 20177.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4425 252.98164 49955.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4426 253.96179 34002.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4427 254.96948 369569.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4428 255.97771 5120.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4429 256.92007 8581.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4430 257.96988 6310.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4431 258.00436 15884.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4432 262.96518 141114.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4433 263.94986 4319.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4434 264.95398 10810.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4435 265.00839 13074.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4436 266.97012 5374.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4437 270.00439 13928.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4438 270.92358 71148.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4439 277.9621 52537.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4440 280.97632 110429.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4441 281.98138 13157.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4442 284.00772 9139.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4443 285.01489 32296.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4444 287.96118 3855.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4445 289.97687 181252.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4446 305.97165 38958.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4447 314.97189 30271.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4448 315.97946 17897.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4449 319.98468 18911.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4450 332.98279 23894.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4451 341.94772 7327.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4452 350.94775 6206.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4453 367.95102 6446.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4454
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4455 SCANNUMBER: 3663
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4456 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4457 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4458 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4459 FORMULA: C14H13N3O2F4S
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4460 INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4461 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4462 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4463 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4464 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4465 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4466 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4467 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4468 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4469 COMPOUND_NAME: Flufenacet
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4470 RETENTION_TIME: 6.476889
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4471 PRECURSOR_MZ: 364.0744
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4472 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4473 NUM PEAKS: 5
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4474 124.05603 201655.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4475 152.0509 5487354.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4476 152.08713 528888.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4477 194.09782 19271964.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4478 364.07422 2107439.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4479
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4480 SCANNUMBER: 7986
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4481 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4482 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4483 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4484 FORMULA: C17H21N2O2ClS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4485 INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4486 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4487 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4488 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4489 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4490 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4491 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4492 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4493 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4494 COMPOUND_NAME: Hexythiazox
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4495 RETENTION_TIME: 7.46046
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4496 PRECURSOR_MZ: 353.1096
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4497 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4498 NUM PEAKS: 18
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4499 115.0543 1419536.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4500 116.06212 1728574.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4501 117.05739 141175.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4502 125.01533 77703.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4503 132.08089 464129.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4504 133.06488 142255.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4505 133.08878 1059309.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4506 140.04968 116606.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4507 141.05769 118308.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4508 143.06068 285902.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4509 151.03107 3098662.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4510 153.03435 252766.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4511 159.06828 444319.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4512 168.05769 6763262.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4513 176.02615 779438.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4514 194.03688 1165217.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4515 210.01369 101590.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4516 228.02509 203533.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4517
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4518 SCANNUMBER: 6090
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4519 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4520 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4521 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4522 FORMULA: C16H14N2O2S
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4523 INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4524 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4525 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4526 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4527 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4528 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4529 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4530 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4531 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4532 COMPOUND_NAME: Mefenacet
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4533 RETENTION_TIME: 7.143147
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4534 PRECURSOR_MZ: 299.0857
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4535 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4536 NUM PEAKS: 10
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4537 91.05441 4904942.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4538 93.07003 396728.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4539 95.04928 309109.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4540 103.05439 240325.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4541 105.05748 315163.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4542 118.06553 748880.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4543 120.081 20302168.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4544 136.02161 2145909.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4545 148.0759 2833957.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4546 152.01669 272045.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4547
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4548 SCANNUMBER: 1880
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4549 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4550 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4551 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4552 FORMULA: C14H13NO7S
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4553 INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4554 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4555 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4556 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4557 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4558 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4559 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4560 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4561 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4562 COMPOUND_NAME: Mesotrione
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4563 RETENTION_TIME: 4.438974
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4564 PRECURSOR_MZ: 340.0492
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4565 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4566 NUM PEAKS: 21
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4567 92.0498 20384.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4568 94.02896 22521.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4569 95.01298 42541.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4570 104.01339 1414098.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4571 107.0131 68271.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4572 108.02079 22960.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4573 111.04435 27776.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4574 119.01284 29585.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4575 122.02398 38301.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4576 136.03949 15704.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4577 154.97983 175640.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4578 166.0137 179306.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4579 170.00336 47194.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4580 182.0032 34021.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4581 214.06305 78325.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4582 216.00862 81842.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4583 227.99644 875193.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4584 260.02258 25724.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4585 275.03772 37760.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4586 293.04776 19676.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4587 294.05606 18376.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4588
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4589 SCANNUMBER: 2365
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4590 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4591 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4592 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4593 FORMULA: C11H21N5OS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4594 INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4595 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4596 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4597 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4598 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4599 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4600 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4601 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4602 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4603 COMPOUND_NAME: Methoprotryne
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4604 RETENTION_TIME: 4.953537
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4605 PRECURSOR_MZ: 272.1545
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4606 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4607 NUM PEAKS: 15
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4608 91.03273 1224280.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4609 103.03277 469421.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4610 108.05575 1098439.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4611 116.0279 2387399.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4612 125.0825 7238442.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4613 150.07768 1073510.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4614 152.09319 544524.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4615 156.03424 386143.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4616 156.05936 523005.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4617 158.04967 579874.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4618 170.04977 30639952.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4619 198.08067 12326767.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4620 212.09639 2176296.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4621 230.10741 452827.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4622 240.1284 1276547.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4623
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4624 SCANNUMBER: 1932
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4625 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4626 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4627 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4628 FORMULA: C8H14N4OS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4629 INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4630 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4631 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4632 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4633 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4634 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4635 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4636 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4637 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4638 COMPOUND_NAME: Metribuzin
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4639 RETENTION_TIME: 4.458099
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4640 PRECURSOR_MZ: 215.0965
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4641 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4642 NUM PEAKS: 62
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4643 85.08886 22454.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4644 87.00137 169483.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4645 88.00926 84542.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4646 89.01718 426359.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4647 95.06072 92527.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4648 96.04461 50118.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4649 97.06514 96987.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4650 98.05901 20223.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4651 99.09205 39234.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4652 104.02791 100681.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4653 108.06841 101836.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4654 109.07641 56085.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4655 110.06014 53533.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4656 110.08431 26239.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4657 114.03733 55997.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4658 114.99636 118244.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4659 115.0202 36933.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4660 116.01549 91102.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4661 117.01186 22228.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4662 123.05569 75674.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4663 123.07951 19671.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4664 124.06344 40346.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4665 124.08718 18832.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4666 125.07124 54613.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4667 125.0825 115086.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4668 126.10277 28501.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4669 129.03598 19818.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4670 130.03105 252134.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4671 131.0276 22354.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4672 131.03888 1631897.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4673 139.03265 27241.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4674 139.09824 52072.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4675 140.04034 101100.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4676 141.03566 33429.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4677 141.04825 19469.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4678 143.06389 91872.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4679 144.03552 36694.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4680 145.05458 227341.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4681 147.91982 56049.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4682 147.93188 52360.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4683 147.93575 42677.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4684 147.94106 55028.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4685 153.07755 94895.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4686 154.04378 27710.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4687 155.05132 25496.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4688 155.06427 49916.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4689 156.05936 708006.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4690 157.04344 120558.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4691 157.05453 30768.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4692 168.02261 18988.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4693 170.07477 29338.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4694 171.05882 968992.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4695 171.07022 30976.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4696 171.08282 34546.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4697 172.07808 172693.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4698 173.50877 74710.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4699 182.03879 33707.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4700 183.04619 29308.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4701 184.05394 333698.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4702 186.08231 47791.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4703 187.10153 1851092.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4704 215.09644 112225.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4705
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4706 SCANNUMBER: 2407
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4707 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4708 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4709 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4710 FORMULA: C10H19N5S
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4711 INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4712 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4713 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4714 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4715 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4716 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4717 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4718 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4719 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4720 COMPOUND_NAME: Prometryne
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4721 RETENTION_TIME: 4.990861
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4722 PRECURSOR_MZ: 242.1439
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4723 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4724 NUM PEAKS: 15
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4725 85.05116 4457818.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4726 91.03273 8009682.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4727 96.05572 6069758.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4728 102.03746 367626.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4729 110.04619 4165152.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4730 110.0716 444450.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4731 113.0825 1093208.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4732 116.0279 11189147.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4733 138.07761 4951850.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4734 144.05917 3781341.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4735 158.04646 408855.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4736 158.04967 34215304.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4737 173.50693 425480.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4738 186.08095 16656961.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4739 200.09659 2036050.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4740
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4741 SCANNUMBER: 8415
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4742 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4743 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4744 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4745 FORMULA: C19H25N2OClS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4746 INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4747 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4748 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4749 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4750 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4751 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4752 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4753 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4754 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4755 COMPOUND_NAME: Pyridaben
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4756 RETENTION_TIME: 7.556859
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4757 PRECURSOR_MZ: 365.1459
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4758 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4759 NUM PEAKS: 3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4760 147.11726 1746679.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4761 309.0834 39061400.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4762 365.14478 6893662.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4763
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4764 SCANNUMBER: 1608
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4765 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4766 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4767 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4768 FORMULA: C8H15N5S
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4769 INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4770 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4771 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4772 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4773 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4774 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4775 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4776 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4777 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4778 COMPOUND_NAME: Simetryn
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4779 RETENTION_TIME: 3.75983
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4780 PRECURSOR_MZ: 214.1124
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4781 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4782 NUM PEAKS: 12
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4783 91.03273 299056.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4784 96.05597 10435853.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4785 102.03746 159989.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4786 113.0825 349517.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4787 116.0279 6039216.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4788 124.08718 4340512.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4789 138.07761 424357.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4790 144.05917 2698291.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4791 158.04967 123923.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4792 166.10905 576911.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4793 186.08095 411980.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4794 214.11266 506708.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4795
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4796 SCANNUMBER: 2110
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4797 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4798 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4799 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4800 FORMULA: C11H10N4O3Cl2F2S
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4801 INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4802 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4803 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4804 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4805 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4806 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4807 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4808 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4809 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4810 COMPOUND_NAME: Sulfentrazone
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4811 RETENTION_TIME: 4.825635
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4812 PRECURSOR_MZ: 386.99
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4813 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4814 NUM PEAKS: 48
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4815 92.03084 36986.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4816 109.9793 24541.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4817 111.99506 13105.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4818 127.99009 18850.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4819 136.99023 73690.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4820 139.00583 127950.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4821 145.95616 142592.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4822 146.00066 61013.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4823 146.96414 17631.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4824 149.04001 58665.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4825 155.00107 516575.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4826 157.95639 179021.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4827 163.96677 638082.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4828 172.96719 294246.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4829 173.50693 15383.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4830 173.95125 25670.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4831 173.97466 222766.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4832 175.96661 26415.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4833 178.01723 464585.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4834 180.03255 13838.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4835 182.01176 108423.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4836 186.98276 774653.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4837 190.97755 43534.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4838 198.94617 336099.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4839 200.96233 30494.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4840 212.00275 22753.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4841 213.9933 128858.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4842 218.9523 26640.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4843 221.02235 12118.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4844 222.03113 12834.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4845 223.03876 132014.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4846 226.96516 14865.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4847 232.00861 308335.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4848 245.96388 122236.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4849 246.97118 31675.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4850 256.99966 41655.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4851 258.00772 138182.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4852 271.01935 68960.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4853 272.02798 110904.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4854 273.035 1123625.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4855 274.04276 16257.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4856 279.98544 298347.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4857 286.99054 64325.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4858 287.99789 19349.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4859 289.03033 15241.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4860 306.99692 72556.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4861 308.00412 68794.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4862 336.99271 19232.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4863
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4864 SCANNUMBER: 2407
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4865 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4866 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4867 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4868 FORMULA: C10H19N5S
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4869 INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4870 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4871 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4872 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4873 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4874 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4875 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4876 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4877 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4878 COMPOUND_NAME: Terbutryn
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4879 RETENTION_TIME: 4.990861
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4880 PRECURSOR_MZ: 242.1439
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4881 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4882 NUM PEAKS: 15
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4883 85.05116 4457818.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4884 91.03273 8009682.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4885 96.05572 6069758.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4886 102.03746 367626.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4887 110.04619 4165152.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4888 110.0716 444450.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4889 113.0825 1093208.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4890 116.0279 11189147.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4891 138.07761 4951850.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4892 144.05917 3781341.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4893 158.04646 408855.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4894 158.04967 34215304.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4895 173.50693 425480.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4896 186.08095 16656961.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4897 200.09659 2036050.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4898
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4899 SCANNUMBER: 1232
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4900 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4901 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4902 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4903 FORMULA: C10H7N3S
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4904 INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4905 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4906 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4907 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4908 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4909 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4910 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4911 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4912 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4913 COMPOUND_NAME: Thiabendazole
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4914 RETENTION_TIME: 2.44406
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4915 PRECURSOR_MZ: 202.0437
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4916 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4917 NUM PEAKS: 7
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4918 92.0498 482307.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4919 131.06062 3699935.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4920 143.06068 408061.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4921 158.07153 301732.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4922 170.07179 139529.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4923 175.03255 9873992.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4924 202.04396 3731232.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4925
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4926 SCANNUMBER: 1685
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4927 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4928 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4929 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4930 FORMULA: C10H9N4ClS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4931 INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4932 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4933 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4934 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4935 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4936 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4937 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4938 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4939 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4940 COMPOUND_NAME: Thiacloprid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4941 RETENTION_TIME: 4.159843
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4942 PRECURSOR_MZ: 253.0315
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4943 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4944 NUM PEAKS: 6
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4945 90.03403 1177314.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4946 91.04182 256154.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4947 98.99973 1052050.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4948 108.0446 146293.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4949 126.01085 11655971.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4950 144.02113 633179.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4951
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4952 SCANNUMBER: 1108
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4953 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4954 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4955 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4956 FORMULA: C8H10N5O3ClS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4957 INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4958 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4959 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4960 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4961 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4962 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4963 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4964 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4965 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4966 COMPOUND_NAME: Thiamethoxam
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4967 RETENTION_TIME: 2.35524
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4968 PRECURSOR_MZ: 292.0273
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4969 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4970 NUM PEAKS: 10
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4971 131.96729 856494.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4972 174.9729 61417.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4973 180.04681 65222.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4974 181.0547 129376.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4975 210.05699 499700.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4976 211.06477 3262623.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4977 245.02655 33196.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4978 246.0343 359117.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4979 248.02554 112237.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4980 292.02722 584625.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4981
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4982 SCANNUMBER: 2638
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4983 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4984 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4985 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4986 FORMULA: C9H7N3S
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4987 INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4988 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4989 SMILES: Cc1cccc2c1n1cnnc1s2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4990 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4991 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4992 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4993 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4994 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4995 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4996 COMPOUND_NAME: Tricyclazole
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4997 RETENTION_TIME: 5.514598
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4998 PRECURSOR_MZ: 190.0439
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
4999 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5000 NUM PEAKS: 10
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5001 92.0498 1103195.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5002 109.01101 3220386.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5003 119.06059 619856.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5004 127.02138 192273.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5005 129.04501 178061.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5006 130.04021 316945.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5007 136.02161 16492967.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5008 137.01691 212259.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5009 163.03258 14491751.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5010 190.04391 4390148.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5011
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5012 SCANNUMBER: 2801
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5013 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5014 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5015 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5016 FORMULA: C17H12N2OCl2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5017 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5018 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5019 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5020 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5021 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5022 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5023 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5024 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5025 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5026 COMPOUND_NAME: Fenarimol
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5027 RETENTION_TIME: 6.876775
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5028 PRECURSOR_MZ: 331.0412
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5029 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5030 NUM PEAKS: 60
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5031 129.01041 62692.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5032 138.99483 4713270.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5033 139.00581 348352.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5034 140.02657 87193.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5035 149.01559 101793.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5036 156.06877 160067.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5037 157.07619 145321.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5038 160.97346 447898.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5039 161.97681 363570.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5040 164.0265 120667.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5041 165.07053 109460.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5042 178.07843 118150.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5043 183.0555 74353.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5044 184.06332 56066.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5045 185.07138 63091.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5046 189.07033 2498508.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5047 192.02161 92048.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5048 192.04518 47251.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5049 199.0313 150848.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5050 200.03886 96007.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5051 203.07297 92058.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5052 204.08092 678200.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5053 205.06487 253030.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5054 205.08929 197254.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5055 206.07339 64967.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5056 212.03918 81877.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5057 216.08105 187436.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5058 217.06558 157687.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5059 219.0323 135275.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5060 220.0406 48463.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5061 223.03162 1274143.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5062 224.03886 340107.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5063 225.04663 54849.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5064 231.0923 53552.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5065 232.07594 380360.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5066 232.09967 52199.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5067 232.99239 244669.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5068 233.08405 997290.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5069 235.00783 124586.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5070 238.04195 729158.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5071 240.05751 690775.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5072 241.04176 517674.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5073 241.06586 115853.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5074 242.08463 143951.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5075 243.09258 198185.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5076 250.04214 378960.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5077 251.0031 434485.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5078 251.02657 76166.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5079 251.05006 585923.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5080 252.03401 1565574.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5081 259.00827 2379846.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5082 259.08661 47950.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5083 266.03717 318342.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5084 267.04504 216878.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5085 267.06848 215642.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5086 268.05276 3869425.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5087 276.03445 91579.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5088 277.0527 143152.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5089 278.06161 515869.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5090 279.06857 114232.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5091
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5092 SCANNUMBER: 3202
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5093 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5094 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5095 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5096 FORMULA: C19H17N4Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5097 INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5098 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5099 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5100 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5101 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5102 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5103 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5104 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5105 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5106 COMPOUND_NAME: Fenbuconazole
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5107 RETENTION_TIME: 7.045859
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5108 PRECURSOR_MZ: 337.1223
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5109 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5110 NUM PEAKS: 9
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5111 89.03882 491858.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5112 91.05441 1708709.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5113 103.05439 763259.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5114 125.01532 31583906.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5115 128.062 614101.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5116 129.07021 1018109.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5117 139.0309 716816.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5118 155.06064 335216.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5119 163.0309 736285.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5120
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5121 SCANNUMBER: 3422
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5122 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5123 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5124 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5125 FORMULA: C16H8N5OCl2F
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5126 INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5127 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5128 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5129 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5130 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5131 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5132 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5133 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5134 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5135 COMPOUND_NAME: Fluquinconazole
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5136 RETENTION_TIME: 7.093534
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5137 PRECURSOR_MZ: 376.0173
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5138 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5139 NUM PEAKS: 22
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5140 108.02471 848273.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5141 123.99523 983397.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5142 126.03514 85852.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5143 158.97679 294325.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5144 163.03033 1264696.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5145 181.04097 120423.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5146 195.05714 105799.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5147 243.01224 134077.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5148 244.01985 783328.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5149 251.97818 94741.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5150 272.01474 3792436.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5151 278.98978 1325774.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5152 279.97287 100928.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5153 287.02576 171499.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5154 306.98392 7738432.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5155 313.02911 148350.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5156 314.03632 96754.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5157 324.99539 291864.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5158 331.97888 91552.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5159 339.01056 449848.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5160 349.00613 731296.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5161 349.98984 271485.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5162
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5163 SCANNUMBER: 1408
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5164 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5165 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5166 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5167 FORMULA: C16H13N3OF2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5168 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5169 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5170 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5171 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5172 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5173 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5174 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5175 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5176 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5177 COMPOUND_NAME: Flutriafol
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5178 RETENTION_TIME: 5.240544
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5179 PRECURSOR_MZ: 302.1111
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5180 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5181 NUM PEAKS: 11
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5182 109.04492 5549990.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5183 113.03991 603136.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5184 123.02199 197823.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5185 123.02419 14667272.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5186 123.03517 2231147.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5187 137.03973 187845.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5188 165.06996 216662.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5189 194.05283 196543.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5190 195.06081 577107.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5191 214.05884 311976.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5192 215.0668 353163.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5193
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5194 SCANNUMBER: 1202
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5195 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5196 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5197 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5198 FORMULA: C11H8N2O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5199 INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5200 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5201 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5202 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5203 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5204 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5205 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5206 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5207 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5208 COMPOUND_NAME: Fuberidazole
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5209 RETENTION_TIME: 2.456748
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5210 PRECURSOR_MZ: 185.0715
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5211 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5212 NUM PEAKS: 15
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5213 92.0498 2714348.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5214 103.05439 924742.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5215 118.05279 1356359.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5216 119.06059 1561269.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5217 128.04956 416024.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5218 129.04501 934098.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5219 129.05762 1711080.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5220 130.06528 5627980.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5221 131.06062 2006719.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5222 142.05298 1703655.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5223 143.06068 769483.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5224 155.06064 2222038.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5225 156.06877 35950644.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5226 157.07619 39653584.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5227 185.0714 6790632.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5228
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5229 SCANNUMBER: 1619
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5230 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5231 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5232 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5233 FORMULA: C15H18N3OCl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5234 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5235 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5236 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5237 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5238 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5239 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5240 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5241 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5242 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5243 COMPOUND_NAME: Cyproconazole_1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5244 RETENTION_TIME: 6.138374
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5245 PRECURSOR_MZ: 292.122
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5246 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5247 NUM PEAKS: 4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5248 89.03882 111896.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5249 125.01532 6537308.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5250 138.99483 329090.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5251 139.00581 166501.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5252
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5253 SCANNUMBER: 1786
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5254 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5255 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5256 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5257 FORMULA: C15H18N3OCl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5258 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5259 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5260 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5261 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5262 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5263 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5264 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5265 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5266 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5267 COMPOUND_NAME: Cyproconazole_2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5268 RETENTION_TIME: 6.36811
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5269 PRECURSOR_MZ: 292.1225
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5270 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5271 NUM PEAKS: 4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5272 89.03882 144933.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5273 125.01532 8553550.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5274 138.99483 403028.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5275 139.00581 198856.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5276
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5277 SCANNUMBER: 2657
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5278 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5279 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5280 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5281 FORMULA: C15H19N3OCl2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5282 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5283 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5284 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5285 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5286 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5287 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5288 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5289 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5290 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5291 COMPOUND_NAME: Diclobutrazol
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5292 RETENTION_TIME: 6.830443
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5293 PRECURSOR_MZ: 328.0983
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5294 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5295 NUM PEAKS: 11
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5296 122.99965 485826.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5297 125.01532 529574.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5298 137.01562 496542.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5299 158.97626 45675696.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5300 164.03891 599051.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5301 172.9556 1689517.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5302 172.99223 1044544.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5303 174.97104 486149.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5304 186.97108 498843.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5305 190.96622 746907.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5306 199.00793 579087.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5307
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5308 SCANNUMBER: 4342
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5309 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5310 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5311 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5312 FORMULA: C19H17N3O3Cl2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5313 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5314 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5315 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5316 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5317 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5318 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5319 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5320 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5321 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5322 COMPOUND_NAME: Difenoconazole
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5323 RETENTION_TIME: 7.351549
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5324 PRECURSOR_MZ: 406.0727
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5325 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5326 NUM PEAKS: 13
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5327 129.07021 341601.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5328 139.00626 338485.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5329 141.01048 334473.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5330 152.06247 924840.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5331 153.07042 500230.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5332 181.06517 598188.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5333 187.03149 1315167.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5334 188.03915 3752594.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5335 215.02702 454036.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5336 216.03418 363614.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5337 223.00838 2665156.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5338 251.0031 32513990.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5339 264.98291 3756956.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5340
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5341 SCANNUMBER: 3119
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5342 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5343 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5344 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5345 FORMULA: C15H17N3OCl2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5346 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5347 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5348 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5349 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5350 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5351 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5352 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5353 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5354 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5355 COMPOUND_NAME: Diniconazole
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5356 RETENTION_TIME: 6.999194
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5357 PRECURSOR_MZ: 326.0832
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5358 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5359 NUM PEAKS: 52
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5360 87.0807 115189.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5361 110.0716 52760.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5362 123.00002 65949.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5363 136.00755 116731.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5364 137.01562 125799.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5365 141.07028 87788.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5366 143.08594 53581.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5367 145.0649 52799.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5368 148.08749 54447.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5369 150.02344 61653.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5370 153.07042 57255.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5371 154.07816 75541.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5372 158.97679 4013011.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5373 162.0233 223821.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5374 164.03891 43958.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5375 165.01022 141964.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5376 166.0183 79777.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5377 169.10155 324107.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5378 170.97658 348553.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5379 172.95621 929271.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5380 172.96719 160833.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5381 172.99223 196389.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5382 175.0313 83110.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5383 176.03931 389366.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5384 179.02609 125863.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5385 180.03384 98155.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5386 182.07175 55824.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5387 182.97643 126111.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5388 184.99236 46623.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5389 185.98766 43685.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5390 189.0215 81465.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5391 189.04662 463062.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5392 190.02985 105876.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5393 191.02502 124599.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5394 193.04185 237565.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5395 196.99208 133380.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5396 203.03725 47288.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5397 203.06287 40626.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5398 204.07076 337511.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5399 205.01678 42726.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5400 207.0574 131489.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5401 209.9998 62865.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5402 216.03247 187324.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5403 217.0407 287524.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5404 224.01547 69804.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5405 230.04839 54464.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5406 234.04297 67828.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5407 240.0096 86885.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5408 252.00932 126391.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5409 264.0097 43206.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5410 270.01987 48934.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5411 278.02554 102202.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5412
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5413 SCANNUMBER: 3124
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5414 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5415 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5416 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5417 FORMULA: C17H13N3OClF
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5418 INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5419 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5420 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5421 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5422 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5423 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5424 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5425 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5426 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5427 COMPOUND_NAME: Epoxiconazole
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5428 RETENTION_TIME: 6.999194
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5429 PRECURSOR_MZ: 330.0806
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5430 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5431 NUM PEAKS: 12
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5432 91.05464 783917.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5433 101.03878 454726.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5434 113.01572 623551.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5435 113.04023 604178.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5436 119.04978 1591248.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5437 121.04307 362239.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5438 121.04521 27069946.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5439 123.02455 5942544.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5440 123.03517 2030362.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5441 129.04501 7068444.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5442 138.99483 468356.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5443 141.01048 1219612.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5444
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5445 SCANNUMBER: 2581
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5446 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5447 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5448 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5449 FORMULA: C14H15N3O2Cl2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5450 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5451 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5452 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5453 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5454 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5455 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5456 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5457 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5458 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5459 COMPOUND_NAME: Etaconazole
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5460 RETENTION_TIME: 6.802904
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5461 PRECURSOR_MZ: 328.0626
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5462 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5463 NUM PEAKS: 10
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5464 122.99965 480348.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5465 125.01532 599928.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5466 137.01562 455760.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5467 158.97626 39434140.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5468 164.03891 610435.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5469 172.9556 1469728.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5470 172.99223 970218.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5471 174.97166 597883.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5472 190.96622 527039.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5473 199.00793 567443.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5474
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5475 SCANNUMBER: 1043
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5476 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5477 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5478 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5479 FORMULA: C11H19N3O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5480 INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5481 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5482 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5483 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5484 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5485 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5486 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5487 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5488 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5489 COMPOUND_NAME: Ethirimol
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5490 RETENTION_TIME: 2.246086
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5491 PRECURSOR_MZ: 210.1608
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5492 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5493 NUM PEAKS: 32
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5494 93.07027 325229.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5495 95.06072 869968.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5496 95.08585 891568.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5497 96.0446 781962.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5498 97.03999 1008744.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5499 98.06031 16588468.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5500 105.07019 215544.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5501 107.07314 1858556.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5502 109.0761 345145.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5503 110.06044 242964.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5504 110.0716 341679.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5505 110.09671 170712.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5506 111.07922 353713.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5507 112.11221 261603.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5508 114.06642 269861.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5509 120.081 391118.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5510 122.07138 761007.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5511 122.08405 230087.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5512 122.09672 693029.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5513 123.05569 456004.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5514 124.06344 347297.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5515 138.06627 3057256.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5516 139.07446 2046408.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5517 140.10709 14705233.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5518 150.10286 1256237.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5519 152.08211 570565.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5520 165.10242 2897067.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5521 166.09755 407251.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5522 167.10577 1091732.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5523 182.12912 2661313.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5524 193.13402 1554662.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5525 210.15997 2414378.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5526
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5527 SCANNUMBER: 2543
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5528 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5529 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5530 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5531 FORMULA: C14H17N3OCl2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5532 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5533 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5534 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5535 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5536 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5537 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5538 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5539 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5540 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5541 COMPOUND_NAME: Hexaconazole
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5542 RETENTION_TIME: 6.793731
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5543 PRECURSOR_MZ: 314.0833
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5544 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5545 NUM PEAKS: 16
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5546 115.05463 149487.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5547 123.00002 104704.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5548 125.0157 1580755.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5549 129.01041 156034.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5550 136.00755 162737.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5551 139.00626 458884.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5552 146.97656 554008.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5553 149.01559 424582.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5554 150.02344 1003022.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5555 153.01047 351412.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5556 158.97679 7629371.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5557 170.97658 545468.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5558 172.99223 112377.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5559 174.97166 740773.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5560 184.99236 690533.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5561 188.98734 151249.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5562
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5563 SCANNUMBER: 3476
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5564 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5565 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5566 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5567 FORMULA: C18H24N3OCl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5568 INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5569 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5570 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5571 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5572 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5573 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5574 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5575 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5576 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5577 COMPOUND_NAME: Ipconazole
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5578 RETENTION_TIME: 7.112235
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5579 PRECURSOR_MZ: 334.1694
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5580 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5581 NUM PEAKS: 18
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5582 89.03882 79221.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5583 95.08585 152078.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5584 109.10148 351087.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5585 115.05463 110112.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5586 116.06245 125067.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5587 125.01532 7756546.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5588 128.06239 168573.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5589 130.078 83461.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5590 139.03134 219182.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5591 142.07797 176298.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5592 149.01559 120448.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5593 151.03107 544953.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5594 155.06064 99629.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5595 156.09335 164234.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5596 163.0309 672001.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5597 165.04663 173374.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5598 177.04655 269267.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5599 191.06258 291856.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5600
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5601 SCANNUMBER: 3161
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5602 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5603 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5604 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5605 FORMULA: C17H22N3OCl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5606 INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5607 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5608 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5609 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5610 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5611 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5612 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5613 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5614 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5615 COMPOUND_NAME: Metconazole
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5616 RETENTION_TIME: 7.017605
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5617 PRECURSOR_MZ: 320.1538
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5618 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5619 NUM PEAKS: 13
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5620 95.08585 468079.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5621 107.08563 155599.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5622 125.01532 7873925.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5623 128.06239 109318.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5624 139.0309 414801.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5625 141.07028 83342.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5626 142.07797 413140.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5627 151.03107 437268.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5628 156.09335 90865.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5629 163.0309 398692.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5630 165.04663 82686.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5631 177.04655 645875.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5632 191.06258 194319.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5633
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5634 SCANNUMBER: 1883
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5635 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5636 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5637 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5638 FORMULA: C17H12N2OClF
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5639 INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5640 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5641 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5642 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5643 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5644 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5645 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5646 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5647 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5648 COMPOUND_NAME: Nuarimol
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5649 RETENTION_TIME: 6.452959
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5650 PRECURSOR_MZ: 315.0705
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5651 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5652 NUM PEAKS: 59
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5653 113.03991 15277.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5654 123.02419 689099.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5655 123.03554 68936.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5656 128.04956 14564.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5657 129.01041 14843.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5658 133.0451 22041.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5659 138.99483 1332636.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5660 139.00581 94456.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5661 140.02657 19300.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5662 146.06032 14189.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5663 148.05606 39683.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5664 149.01559 14981.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5665 155.06064 19858.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5666 156.06824 55221.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5667 157.07619 36997.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5668 164.0265 18608.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5669 175.06673 21221.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5670 176.05058 19072.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5671 177.06996 49682.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5672 183.0555 30209.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5673 183.06081 88118.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5674 184.06332 19768.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5675 184.06868 59202.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5676 196.06854 97299.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5677 197.07671 61139.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5678 203.0621 35166.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5679 204.06998 19803.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5680 204.08092 49291.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5681 205.06487 29754.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5682 207.06059 882384.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5683 208.0686 634275.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5684 209.07669 25592.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5685 217.0218 165488.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5686 219.03754 41019.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5687 222.07198 384808.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5688 223.03162 30017.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5689 223.0799 43854.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5690 224.08748 416242.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5691 225.07111 247098.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5692 225.09467 22048.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5693 231.03761 14704.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5694 232.07594 99246.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5695 234.07179 197210.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5696 235.032 192527.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5697 235.05521 28642.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5698 235.07939 264307.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5699 236.06332 486776.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5700 242.08463 14147.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5701 243.03766 1030291.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5702 250.06654 105369.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5703 251.07462 143926.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5704 251.0981 73184.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5705 252.08234 1413294.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5706 260.06421 35847.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5707 261.08243 111553.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5708 262.0907 121243.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5709 263.09796 32958.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5710 269.04013 16405.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5711 270.04846 16960.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5712
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5713 SCANNUMBER: 1764
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5714 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5715 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5716 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5717 FORMULA: C15H20N3OCl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5718 INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5719 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5720 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5721 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5722 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5723 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5724 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5725 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5726 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5727 COMPOUND_NAME: Paclobutrazol
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5728 RETENTION_TIME: 6.358851
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5729 PRECURSOR_MZ: 294.1362
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5730 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5731 NUM PEAKS: 22
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5732 87.0807 394679.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5733 89.03882 144548.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5734 91.05441 100589.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5735 95.04928 72012.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5736 102.04659 60868.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5737 103.05439 512214.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5738 113.0154 191248.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5739 115.0543 61507.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5740 116.06211 61856.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5741 125.01532 6037114.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5742 126.01882 85997.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5743 127.01254 4019573.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5744 129.07021 226797.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5745 130.078 602958.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5746 137.01562 331896.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5747 139.0309 780894.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5748 140.99162 137268.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5749 141.00285 65567.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5750 141.01048 108664.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5751 151.03107 202825.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5752 165.04663 986782.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5753 173.50876 86407.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5754
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5755 SCANNUMBER: 2459
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5756 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5757 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5758 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5759 FORMULA: C13H15N3Cl2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5760 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5761 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5762 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5763 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5764 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5765 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5766 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5767 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5768 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5769 COMPOUND_NAME: Penconazole
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5770 RETENTION_TIME: 6.747501
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5771 PRECURSOR_MZ: 284.0724
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5772 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5773 NUM PEAKS: 5
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5774 102.04659 746383.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5775 122.99965 1405085.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5776 137.01562 2859486.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5777 158.97626 62049868.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5778 172.99223 3885430.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5779
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5780 SCANNUMBER: 3131
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5781 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5782 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5783 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5784 FORMULA: C15H17N3O2Cl2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5785 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5786 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5787 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5788 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5789 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5790 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5791 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5792 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5793 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5794 COMPOUND_NAME: Propiconazole
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5795 RETENTION_TIME: 6.999194
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5796 PRECURSOR_MZ: 342.0777
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5797 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5798 NUM PEAKS: 5
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5799 122.99965 303053.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5800 158.97626 24240670.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5801 172.9556 1323126.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5802 186.97108 391981.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5803 190.96622 431621.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5804
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5805 SCANNUMBER: 2993
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5806 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5807 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5808 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5809 FORMULA: C16H22N3OCl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5810 INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5811 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5812 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5813 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5814 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5815 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5816 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5817 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5818 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5819 COMPOUND_NAME: Tebuconazole
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5820 RETENTION_TIME: 6.933391
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5821 PRECURSOR_MZ: 308.1532
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5822 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5823 NUM PEAKS: 15
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5824 89.03882 78455.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5825 103.05439 150981.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5826 115.0543 806550.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5827 116.06211 1104744.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5828 125.01532 7312966.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5829 129.07021 192428.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5830 130.078 394675.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5831 133.06488 89665.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5832 137.01562 81241.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5833 139.0309 552019.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5834 143.06068 143813.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5835 144.09352 109186.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5836 151.03107 2225088.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5837 165.04663 474739.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5838 179.0621 93619.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5839
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5840 SCANNUMBER: 1845
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5841 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5842 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5843 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5844 FORMULA: C13H11N3OCl2F4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5845 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5846 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5847 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5848 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5849 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5850 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5851 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5852 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5853 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5854 COMPOUND_NAME: Tetraconazole
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5855 RETENTION_TIME: 6.434036
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5856 PRECURSOR_MZ: 372.0302
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5857 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5858 NUM PEAKS: 6
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5859 115.05463 210733.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5860 149.01559 493803.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5861 150.02344 1143618.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5862 158.97679 15780315.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5863 176.96693 301907.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5864 184.99236 249943.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5865
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5866 SCANNUMBER: 2640
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5867 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5868 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5869 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5870 FORMULA: C15H15N3OClF3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5871 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5872 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5873 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5874 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5875 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5876 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5877 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5878 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5879 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5880 COMPOUND_NAME: Triflumizole
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5881 RETENTION_TIME: 6.821252
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5882 PRECURSOR_MZ: 346.094
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5883 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5884 NUM PEAKS: 2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5885 278.05542 29552484.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5886 346.09351 955540.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5887
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5888 SCANNUMBER: 2549
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5889 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5890 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5891 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5892 FORMULA: C17H20N3OCl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5893 INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5894 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5895 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5896 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5897 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5898 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5899 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5900 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5901 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5902 COMPOUND_NAME: Triticonazole
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5903 RETENTION_TIME: 6.793731
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5904 PRECURSOR_MZ: 318.1369
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5905 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5906 NUM PEAKS: 59
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5907 89.03882 57349.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5908 91.05464 43853.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5909 95.04953 68354.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5910 95.08585 78735.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5911 105.04505 52373.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5912 105.07019 44975.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5913 109.06509 75668.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5914 109.10148 51915.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5915 113.01572 53023.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5916 115.05463 68376.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5917 123.0806 45319.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5918 124.08866 67815.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5919 125.0157 4347652.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5920 127.01254 310325.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5921 128.06239 303332.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5922 130.078 46406.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5923 138.99483 44710.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5924 139.03134 105057.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5925 141.0033 76537.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5926 141.01048 71845.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5927 141.07028 162099.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5928 142.07797 64263.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5929 145.0649 84426.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5930 149.01559 164192.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5931 150.97079 108504.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5932 151.01263 78052.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5933 151.03107 81877.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5934 152.0202 168874.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5935 152.06247 59642.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5936 153.06992 138585.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5937 154.07816 168480.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5938 155.00728 52088.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5939 155.06064 174636.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5940 155.07307 63253.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5941 155.08603 105852.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5942 156.09389 497246.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5943 160.97346 52002.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5944 161.97681 59631.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5945 162.0233 93274.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5946 162.97058 1449389.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5947 163.0309 743940.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5948 165.04663 51233.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5949 165.06996 567265.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5950 166.07343 191274.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5951 167.0768 126513.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5952 167.08606 45824.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5953 174.97041 93433.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5954 175.0313 553302.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5955 176.03931 76155.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5956 177.04655 73758.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5957 178.96568 128779.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5958 181.10179 157033.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5959 185.07611 76498.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5960 188.98663 142622.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5961 189.04662 686868.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5962 189.05568 66741.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5963 190.04179 48399.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5964 191.06258 581232.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5965 196.12456 74697.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5966
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5967 SCANNUMBER: 3229
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5968 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5969 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5970 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5971 FORMULA: C43H69NO10
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5972 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5973 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5974 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
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5975 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5976 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5977 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5978 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5979 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5980 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5981 COMPOUND_NAME: Spinetoram L
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5982 RETENTION_TIME: 6.970665
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5983 PRECURSOR_MZ: 760.5021
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5984 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5985 NUM PEAKS: 21
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5986 85.06505 76410.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5987 87.04429 159491.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5988 95.04928 101292.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5989 97.06514 990457.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5990 98.09655 3217928.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5991 99.04415 293676.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5992 99.08067 604833.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5993 101.06004 88798.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5994 111.04435 94328.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5995 115.0755 369305.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5996 124.11241 164399.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5997 125.05997 306356.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5998 127.07556 185334.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
5999 142.12299 6861919.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6000 157.08623 113064.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6001 160.13321 150610.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6002 169.10155 133452.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6003 173.50752 93996.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6004 183.11732 117521.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6005 211.11166 121662.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6006 213.09132 89441.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6007
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6008 SCANNUMBER: 3373
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6009 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6010 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6011 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6012 FORMULA: C49H75NO13
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6013 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6014 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6015 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
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6016 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6017 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6018 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6019 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6020 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6021 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6022 COMPOUND_NAME: Emamectin benzoate
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6023 RETENTION_TIME: 6.999389
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6024 PRECURSOR_MZ: 886.5328
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6025 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6026 NUM PEAKS: 11
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6027 95.04928 292923.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6028 98.06031 268499.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6029 108.08107 688810.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6030 109.10148 229513.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6031 114.0916 233366.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6032 119.08569 201386.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6033 123.11689 375128.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6034 126.09174 1876739.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6035 140.10709 213152.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6036 158.11794 18414448.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6037 173.50876 230972.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6038
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6039 SCANNUMBER: 1283
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6040 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6041 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6042 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6043 FORMULA: C20H33NO
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6044 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6045 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6046 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6047 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6048 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6049 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6050 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6051 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6052 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6053 COMPOUND_NAME: Fenpropimorph
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6054 RETENTION_TIME: 4.613603
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6055 PRECURSOR_MZ: 304.2642
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6056 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6057 NUM PEAKS: 14
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6058 91.05441 1025363.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6059 98.09655 5764430.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6060 102.09142 427096.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6061 105.0699 3838997.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6062 107.08563 608609.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6063 116.10709 2962134.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6064 117.06997 1187727.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6065 119.08569 5923314.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6066 130.1226 4460902.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6067 132.09351 5501752.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6068 145.10147 350602.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6069 147.11678 29169826.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6070 161.13254 881881.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6071 304.26379 2555976.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6072
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6073 SCANNUMBER: 4501
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6074 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6075 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6076 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6077 FORMULA: C21H24O4Cl2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6078 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6079 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6080 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6081 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6082 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6083 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6084 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6085 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6086 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6087 COMPOUND_NAME: Spirodiclofen
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6088 RETENTION_TIME: 7.279784
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6089 PRECURSOR_MZ: 411.1127
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6090 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6091 NUM PEAKS: 3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6092 313.03357 548684.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6093 313.03952 12618725.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6094 411.11246 2380661.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6095
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6096 SCANNUMBER: 2899
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6097 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6098 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6099 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6100 FORMULA: C41H65NO10
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6101 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6102 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6103 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
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6104 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6105 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6106 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6107 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6108 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6109 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6110 COMPOUND_NAME: Spinosad
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6111 RETENTION_TIME: 6.884336
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6112 PRECURSOR_MZ: 732.4695
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6113 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6114 NUM PEAKS: 24
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6115 85.06505 290872.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6116 95.08585 281431.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6117 97.06514 4107321.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6118 98.09655 11811636.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6119 99.04415 1980639.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6120 99.08067 1702591.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6121 101.05976 1777858.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6122 113.05991 355791.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6123 115.0755 428942.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6124 124.11241 549097.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6125 125.05997 1372437.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6126 129.09106 504378.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6127 142.12299 24420248.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6128 145.08598 799808.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6129 155.08551 1085827.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6130 157.08623 650576.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6131 160.13321 457492.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6132 169.10155 538427.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6133 173.50937 310025.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6134 183.08075 246373.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6135 197.09599 753984.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6136 199.07574 416158.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6137 201.0916 354498.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6138 225.09103 339682.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6139
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6140 SCANNUMBER: 1978
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6141 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6142 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6143 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6144 FORMULA: C21H27NO5
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6145 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6146 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6147 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6148 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6149 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6150 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6151 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6152 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6153 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6154 COMPOUND_NAME: Spirotetramat
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6155 RETENTION_TIME: 6.637813
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6156 PRECURSOR_MZ: 374.1972
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6157 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6158 NUM PEAKS: 25
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6159 117.07031 3145654.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6160 119.08569 1788706.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6161 131.08598 559926.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6162 143.08594 1443391.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6163 145.06535 755443.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6164 145.10147 3741174.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6165 147.08087 660014.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6166 155.08603 1939864.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6167 157.10155 488130.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6168 160.11253 518572.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6169 169.10155 615151.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6170 173.06003 2045691.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6171 173.09608 1047769.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6172 182.10933 614118.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6173 183.11732 922964.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6174 188.10699 1101991.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6175 192.09375 469162.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6176 197.13313 1231311.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6177 207.11739 667038.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6178 216.10236 45921764.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6179 225.12729 615992.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6180 244.13345 5845476.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6181 253.12317 483222.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6182 270.14972 5260680.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6183 302.17508 467268.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6184
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6185 SCANNUMBER: 2785
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6186 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6187 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6188 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6189 FORMULA: C42H69NO10
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6190 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6191 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6192 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
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6193 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6194 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6195 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6196 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6197 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6198 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6199 COMPOUND_NAME: Spinetoram J
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6200 RETENTION_TIME: 6.875065
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6201 PRECURSOR_MZ: 748.4996
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6202 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6203 NUM PEAKS: 19
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6204 87.04429 367892.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6205 95.04928 288081.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6206 97.06488 2777411.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6207 98.09655 8992013.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6208 99.04415 801171.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6209 99.08067 1598443.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6210 111.04435 203657.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6211 115.0755 975367.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6212 124.11241 446241.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6213 125.05997 894301.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6214 127.07556 507677.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6215 142.12299 18851726.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6216 157.08623 430463.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6217 157.10155 1058798.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6218 160.13321 524113.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6219 171.11707 230127.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6220 199.11194 246050.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6221 203.10715 581698.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6222 217.12222 236328.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6223
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6224 SCANNUMBER: 1646
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6225 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6226 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6227 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6228 FORMULA: C25H24N4F6
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6229 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6230 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6231 SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6232 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6233 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6234 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6235 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6236 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6237 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6238 COMPOUND_NAME: Hydramethylnon
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6239 RETENTION_TIME: 6.67979
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6240 PRECURSOR_MZ: 495.1986
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6241 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6242 NUM PEAKS: 48
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6243 86.09703 592073.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6244 97.07668 1102254.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6245 102.04713 162761.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6246 109.07671 152336.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6247 111.09241 210434.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6248 112.08799 1438576.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6249 112.1001 1334338.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6250 113.10799 1043525.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6251 126.10352 2018271.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6252 127.11132 687935.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6253 128.1188 2868988.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6254 151.03604 3123530.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6255 153.11414 318101.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6256 159.04243 1900688.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6257 163.12367 266550.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6258 169.04726 264978.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6259 171.04259 9972201.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6260 178.04718 949330.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6261 183.04219 978938.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6262 196.0376 218268.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6263 198.05374 693364.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6264 209.05803 231723.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6265 213.06461 1076938.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6266 214.04874 274804.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6267 218.05339 138241.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6268 223.04858 173264.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6269 225.06474 1428863.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6270 238.05968 4320120.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6271 239.08025 155000.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6272 247.08057 319312.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6273 253.14586 318558.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6274 255.08643 272181.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6275 267.08603 1563035.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6276 270.13541 250539.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6277 281.12677 392614.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6278 295.14307 440522.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6279 298.08517 500719.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6280 298.15424 170519.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6281 299.09323 317366.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6282 307.14276 192450.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6283 323.14941 13337730.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6284 328.07541 186287.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6285 334.15344 701456.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6286 348.08228 404641.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6287 353.0658 262110.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6288 366.07346 193709.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6289 368.08932 5815862.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6290 495.20059 2433116.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6291
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6292 SCANNUMBER: 742
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6293 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6294 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6295 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6296 FORMULA: C11H16N2O2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6297 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6298 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6299 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6300 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6301 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6302 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6303 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6304 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6305 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6306 COMPOUND_NAME: Aminocarb_1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6307 RETENTION_TIME: 0.8035756
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6308 PRECURSOR_MZ: 209.129
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6309 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6310 NUM PEAKS: 5
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6311 120.05733 176701.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6312 122.06016 1917070.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6313 136.07611 928093.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6314 137.08363 8823033.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6315 152.10725 186336.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6316
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6317 SCANNUMBER: 1198
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6318 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6319 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6320 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6321 FORMULA: C11H16N2O2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6322 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6323 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6324 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6325 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6326 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6327 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6328 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6329 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6330 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6331 COMPOUND_NAME: Aminocarb_2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6332 RETENTION_TIME: 1.13997
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6333 PRECURSOR_MZ: 209.129
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6334 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6335 NUM PEAKS: 5
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6336 120.05733 247123.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6337 122.06016 2666029.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6338 136.07611 1253139.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6339 137.08363 12201258.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6340 152.10725 242082.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6341
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6342 SCANNUMBER: 687
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6343 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6344 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6345 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6346 FORMULA: C9H20N2O2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6347 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6348 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6349 SMILES: CCCOC(=NCCCN(C)C)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6350 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6351 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6352 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6353 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6354 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6355 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6356 COMPOUND_NAME: Propamocarb_1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6357 RETENTION_TIME: 0.7535679
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6358 PRECURSOR_MZ: 189.1603
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6359 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6360 NUM PEAKS: 2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6361 86.0966 201548.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6362 102.05516 5038638.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6363
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6364 SCANNUMBER: 1108
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6365 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6366 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6367 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6368 FORMULA: C9H20N2O2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6369 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6370 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6371 SMILES: CCCOC(=NCCCN(C)C)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6372 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6373 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6374 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6375 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6376 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6377 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6378 COMPOUND_NAME: Propamocarb_2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6379 RETENTION_TIME: 1.081971
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6380 PRECURSOR_MZ: 189.1603
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6381 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6382 NUM PEAKS: 2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6383 86.0966 107829.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6384 102.05516 2507023.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6385
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6386 SCANNUMBER: 711
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6387 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6388 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6389 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6390 FORMULA: C11H15N3O2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6391 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6392 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6393 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6394 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6395 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6396 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6397 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6398 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6399 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6400 COMPOUND_NAME: Formetanate_1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6401 RETENTION_TIME: 0.7730471
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6402 PRECURSOR_MZ: 222.1239
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6403 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6404 NUM PEAKS: 13
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6405 93.03365 1796.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6406 107.04935 1981.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6407 111.04435 82262.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6408 118.04142 1927.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6409 120.04462 150907.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6410 121.03984 67610.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6411 122.06016 5909.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6412 122.75254 1678.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6413 150.98424 1930.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6414 165.1024 143887.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6415 173.50876 2616.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6416 200.05632 2056.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6417 208.52768 2170.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6418
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6419 SCANNUMBER: 1161
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6420 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6421 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6422 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6423 FORMULA: C11H15N3O2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6424 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6425 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6426 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6427 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6428 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6429 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6430 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6431 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6432 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6433 COMPOUND_NAME: Formetanate_2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6434 RETENTION_TIME: 1.13043
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6435 PRECURSOR_MZ: 222.1239
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6436 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6437 NUM PEAKS: 15
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6438 91.05441 6330.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6439 93.03365 27201.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6440 107.04935 4024.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6441 111.04435 131558.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6442 115.05429 3711.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6443 117.06996 5571.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6444 118.04177 4476.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6445 120.04462 274740.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6446 121.03984 113412.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6447 122.06016 7843.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6448 124.07605 4049.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6449 135.04427 4178.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6450 145.06488 3067.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6451 164.95049 3848.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6452 165.1024 263802.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6453
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6454 SCANNUMBER: 1328
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6455 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6456 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6457 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6458 FORMULA: C12H18N2O2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6459 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6460 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6461 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6462 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6463 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6464 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6465 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6466 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6467 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6468 COMPOUND_NAME: Mexacarbate
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6469 RETENTION_TIME: 1.682191
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6470 PRECURSOR_MZ: 223.1443
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6471 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6472 NUM PEAKS: 5
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6473 134.07283 2632951.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6474 136.07611 26036728.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6475 150.092 1572118.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6476 151.09932 54847764.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6477 166.12282 1541928.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6478
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6479 SCANNUMBER: 3999
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6480 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6481 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6482 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6483 FORMULA: C19H21N2OCl
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6484 INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6485 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6486 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6487 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6488 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6489 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6490 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6491 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6492 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6493 COMPOUND_NAME: Monceren
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6494 RETENTION_TIME: 7.14553
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6495 PRECURSOR_MZ: 329.1426
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6496 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6497 NUM PEAKS: 5
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6498 89.03881 550831.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6499 94.06543 635265.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6500 106.06545 446416.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6501 125.01307 512150.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6502 125.01532 37442116.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6503
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6504 SCANNUMBER: 2271
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6505 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6506 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6507 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6508 FORMULA: C16H16N2O4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6509 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6510 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6511 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6512 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6513 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6514 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6515 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6516 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6517 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6518 COMPOUND_NAME: Desmedipham
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6519 RETENTION_TIME: 6.430396
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6520 PRECURSOR_MZ: 301.1192
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6521 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6522 NUM PEAKS: 3
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6523 136.03947 1773399.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6524 154.04993 1002798.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6525 182.08162 6480130.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6526
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6527 SCANNUMBER: 2458
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6528 PRECURSORTYPE: [M+H]+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6529 IONMODE: Positive
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6530 SPECTRUMTYPE: Centroid
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6531 FORMULA: C16H16N2O4
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6532 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6533 INCHI:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6534 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6535 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6536 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6537 INSTRUMENTTYPE: LC-ESI-Orbitrap
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6538 IONIZATION: ESI+
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6539 LICENSE: CC BY-NC
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6540 COMMENT:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6541 COMPOUND_NAME: Phenmedipham
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6542 RETENTION_TIME: 6.570995
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
6543 PRECURSOR_MZ: 301.1185
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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6544 COLLISION_ENERGY:
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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6545 NUM PEAKS: 2
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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6546 136.03947 2596929.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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6547 168.06587 7038054.0
d7271ecb6a6a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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6548