annotate test-data/convert/ms_lima_output.msp @ 26:c42b977ec884 draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
author recetox
date Thu, 14 Aug 2025 12:37:35 +0000
parents 131baa30af82
children
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131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
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1 NAME: Acephate
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
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2 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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3 FORMULA: C4H10NO3PS
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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4 INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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5 SMILES: COP(=O)(N=C(O)C)SC
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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6 RETENTIONTIME: 1.232997
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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7 PRECURSORMZ: 184.0194
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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8 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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9 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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10 NUM PEAKS: 16
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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11 90.09368 1128.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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12 93.11512 1241.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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13 95.10279 1118.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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14 101.31465 1152.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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15 102.90688 1322.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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16 103.98039 1201.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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17 112.01607 12289.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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18 112.99994 38027.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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19 115.00399 1634.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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20 124.98121 922.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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21 128.97701 9208.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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22 132.57193 1350.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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23 135.84808 1428.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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24 142.99275 16419.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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25 147.94205 1750.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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26 173.5094 2353.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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27
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
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28 NAME: Carbaryl
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
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29 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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30 FORMULA: C12H11NO2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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31 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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32 SMILES: CN=C(Oc1cccc2c1cccc2)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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33 RETENTIONTIME: 5.259445
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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34 PRECURSORMZ: 202.0863
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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35 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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36 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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37 NUM PEAKS: 1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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38 145.06491 1326147.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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39
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
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40 NAME: Dicrotophos
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
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41 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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42 FORMULA: C8H16NO5P
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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43 INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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44 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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45 RETENTIONTIME: 2.025499
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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46 PRECURSORMZ: 238.0844
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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47 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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48 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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49 NUM PEAKS: 5
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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50 112.074 102027.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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51 112.07591 9070987.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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52 127.01563 3230337.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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53 193.02605 7897744.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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54 238.08437 2973124.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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55
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
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56 NAME: Dimethoate
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
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57 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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58 FORMULA: C5H12NO3PS2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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59 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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60 SMILES: CN=C(CSP(=S)(OC)OC)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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61 RETENTIONTIME: 2.866696
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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62 PRECURSORMZ: 230.0072
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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63 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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64 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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65 NUM PEAKS: 8
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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66 88.0219 548446.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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67 124.98233 183861.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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68 142.99275 722053.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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69 156.95422 80792.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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70 170.97 1426256.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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71 197.98123 240915.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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72 198.96501 5415933.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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73 230.00722 497851.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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74
25
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75 NAME: Dimethomorph
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
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76 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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77 FORMULA: C21H22NO4Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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78 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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79 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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80 RETENTIONTIME: 7.060486
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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81 PRECURSORMZ: 388.1316
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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82 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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83 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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84 NUM PEAKS: 22
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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85 114.05532 468862.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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86 125.01571 886745.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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87 138.99484 4138370.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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88 155.0705 425164.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
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89 165.05519 15513399.0
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104 273.06772 3866006.0
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105 286.03912 483547.0
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107
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109 IONMODE: positive
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110 FORMULA: C2H8NO2PS
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112 SMILES: COP(=O)(SC)N
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113 RETENTIONTIME: 1.153307
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114 PRECURSORMZ: 142.0089
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117 NUM PEAKS: 4
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120 112.01607 2867923.0
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122
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124 IONMODE: positive
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125 FORMULA: C7H13O6P
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126 INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N
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127 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
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recetox
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128 RETENTIONTIME: 2.876307
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129 PRECURSORMZ: 225.0525
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recetox
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130 PRECURSORTYPE: [M+H]+
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132 NUM PEAKS: 4
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recetox
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138 NAME: Omethoate
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139 IONMODE: positive
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140 FORMULA: C5H12NO4PS
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141 INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N
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142 SMILES: CN=C(CSP(=O)(OC)OC)O
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143 RETENTIONTIME: 1.33423
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144 PRECURSORMZ: 214.0303
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145 PRECURSORTYPE: [M+H]+
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146 INSTRUMENTTYPE: LC-ESI-Orbitrap
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147 NUM PEAKS: 5
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150 127.01563 4696021.0
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151 128.97701 47970.0
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152 142.99275 4310988.0
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154 NAME: Temephos
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155 IONMODE: positive
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156 FORMULA: C16H20O6P2S3
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157 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
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158 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
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159 RETENTIONTIME: 7.736881
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163 NUM PEAKS: 44
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172 157.00861 365474.0
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173 171.02641 502869.0
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174 172.03448 151150.0
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175 183.02695 176056.0
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176 184.03453 206568.0
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177 187.02121 240339.0
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179 200.02902 385101.0
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recetox
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192 262.99268 185876.0
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194 278.98856 208891.0
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recetox
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196 293.99384 84250.0
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recetox
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198 296.99844 481380.0
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recetox
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199 298.0065 151600.0
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recetox
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200 311.01453 119733.0
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recetox
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201 313.01282 181581.0
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recetox
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202 327.99893 299098.0
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recetox
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203 341.00787 2218540.0
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recetox
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204 342.01566 293721.0
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recetox
parents:
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205 356.03104 227870.0
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recetox
parents:
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206 357.03922 75786.0
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recetox
parents:
diff changeset
207 387.9765 125383.0
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recetox
parents:
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208
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recetox
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diff changeset
209 NAME: Trichlorfon
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recetox
parents: 25
diff changeset
210 IONMODE: positive
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recetox
parents:
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211 FORMULA: C4H8O4Cl3P
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recetox
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212 INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N
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recetox
parents:
diff changeset
213 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
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recetox
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214 RETENTIONTIME: 2.242985
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recetox
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215 PRECURSORMZ: 256.9308
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recetox
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216 PRECURSORTYPE: [M+H]+
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recetox
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217 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
parents:
diff changeset
218 NUM PEAKS: 4
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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219 93.01007 104589.0
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recetox
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recetox
parents:
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221 112.99994 32292.0
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recetox
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222 127.01563 3150219.0
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recetox
parents:
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223
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recetox
parents: 6
diff changeset
224 NAME: Vamidothion
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recetox
parents: 25
diff changeset
225 IONMODE: positive
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recetox
parents:
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226 FORMULA: C8H18NO4PS2
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recetox
parents:
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227 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N
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recetox
parents:
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228 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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229 RETENTIONTIME: 2.914602
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recetox
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230 PRECURSORMZ: 288.0491
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recetox
parents:
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231 PRECURSORTYPE: [M+H]+
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recetox
parents:
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232 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
parents:
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233 NUM PEAKS: 3
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recetox
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234 118.03215 464396.0
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recetox
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235 146.06366 10321336.0
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recetox
parents:
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236 288.04907 1456244.0
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recetox
parents:
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237
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recetox
parents: 6
diff changeset
238 NAME: Aldicarb sulfone
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recetox
parents: 25
diff changeset
239 IONMODE: positive
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recetox
parents:
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240 FORMULA: C7H14N2O4S
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recetox
parents:
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241 INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N
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recetox
parents:
diff changeset
242 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
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recetox
parents:
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243 RETENTIONTIME: 1.483623
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recetox
parents:
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244 PRECURSORMZ: 223.075
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recetox
parents:
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245 PRECURSORTYPE: [M+H]+
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recetox
parents:
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246 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
parents:
diff changeset
247 NUM PEAKS: 9
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
248 86.06018 763151.0
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recetox
parents:
diff changeset
249 106.03234 330646.0
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recetox
parents:
diff changeset
250 120.04782 16624.0
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recetox
parents:
diff changeset
251 148.03964 11931.0
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recetox
parents:
diff changeset
252 148.04301 1170924.0
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recetox
parents:
diff changeset
253 166.05334 738329.0
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recetox
parents:
diff changeset
254 208.9567 12192.0
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recetox
parents:
diff changeset
255 223.06381 99297.0
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recetox
parents:
diff changeset
256 223.07454 90546.0
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recetox
parents:
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257
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recetox
parents: 6
diff changeset
258 NAME: Benfuracarb
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recetox
parents: 25
diff changeset
259 IONMODE: positive
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recetox
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diff changeset
260 FORMULA: C20H30N2O5S
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recetox
parents:
diff changeset
261 INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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diff changeset
262 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
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recetox
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diff changeset
263 RETENTIONTIME: 7.163228
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recetox
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264 PRECURSORMZ: 411.1956
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recetox
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265 PRECURSORTYPE: [M+H]+
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recetox
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266 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
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267 NUM PEAKS: 22
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recetox
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diff changeset
268 90.03748 30498.0
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recetox
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diff changeset
269 102.00096 69259.0
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recetox
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270 109.02874 31641.0
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recetox
parents:
diff changeset
271 111.08049 29319.0
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recetox
parents:
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272 112.07591 44046.0
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recetox
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273 115.05431 43630.0
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recetox
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274 116.07085 30236.0
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recetox
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275 125.00558 53990.0
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recetox
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diff changeset
276 133.0649 58728.0
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277 137.05998 23811.0
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recetox
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278 143.04921 51685.0
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recetox
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279 144.05734 107852.0
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recetox
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280 149.04198 61180.0
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recetox
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diff changeset
281 153.0369 175741.0
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recetox
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282 158.11797 70456.0
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recetox
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283 161.06012 99721.0
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recetox
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284 162.0676 971826.0
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recetox
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diff changeset
285 167.01654 45521.0
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recetox
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286 167.05246 131346.0
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recetox
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287 171.0114 23364.0
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recetox
parents:
diff changeset
288 177.03709 172641.0
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recetox
parents:
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289 195.04765 2265269.0
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recetox
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290
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recetox
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291 NAME: Butoxycarboxim
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recetox
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diff changeset
292 IONMODE: positive
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recetox
parents:
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293 FORMULA: C7H14N2O4S
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recetox
parents:
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294 INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N
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recetox
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295 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
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recetox
parents:
diff changeset
296 RETENTIONTIME: 1.483623
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recetox
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diff changeset
297 PRECURSORMZ: 223.075
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recetox
parents:
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298 PRECURSORTYPE: [M+H]+
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recetox
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diff changeset
299 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
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diff changeset
300 NUM PEAKS: 9
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recetox
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301 86.06018 763151.0
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recetox
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302 106.03234 330646.0
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recetox
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diff changeset
303 120.04782 16624.0
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recetox
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diff changeset
304 148.03964 11931.0
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recetox
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diff changeset
305 148.04301 1170924.0
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recetox
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diff changeset
306 166.05334 738329.0
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recetox
parents:
diff changeset
307 208.9567 12192.0
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recetox
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diff changeset
308 223.06381 99297.0
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recetox
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diff changeset
309 223.07454 90546.0
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recetox
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diff changeset
310
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recetox
parents: 6
diff changeset
311 NAME: Furathiocarb
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recetox
parents: 25
diff changeset
312 IONMODE: positive
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recetox
parents:
diff changeset
313 FORMULA: C18H26N2O5S
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recetox
parents:
diff changeset
314 INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
315 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
316 RETENTIONTIME: 7.19165
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recetox
parents:
diff changeset
317 PRECURSORMZ: 383.1642
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
318 PRECURSORTYPE: [M+H]+
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recetox
parents:
diff changeset
319 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
parents:
diff changeset
320 NUM PEAKS: 49
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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321 87.02665 170322.0
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recetox
parents:
diff changeset
322 90.03748 426298.0
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recetox
parents:
diff changeset
323 91.05442 232061.0
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recetox
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diff changeset
324 95.04954 175219.0
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recetox
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diff changeset
325 97.01102 504855.0
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recetox
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diff changeset
326 105.0702 848188.0
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recetox
parents:
diff changeset
327 107.04936 404555.0
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recetox
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diff changeset
328 107.08593 329012.0
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recetox
parents:
diff changeset
329 109.02874 370826.0
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recetox
parents:
diff changeset
330 109.0651 289619.0
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recetox
parents:
diff changeset
331 111.0808 200502.0
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recetox
parents:
diff changeset
332 115.05464 651489.0
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recetox
parents:
diff changeset
333 116.06246 367386.0
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recetox
parents:
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334 117.07032 300497.0
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recetox
parents:
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335 118.07793 135317.0
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recetox
parents:
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336 121.06524 216247.0
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recetox
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337 122.03665 593314.0
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recetox
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338 123.04434 862460.0
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recetox
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diff changeset
339 125.00596 4842440.0
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recetox
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340 131.04935 572523.0
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recetox
parents:
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341 133.0649 1461373.0
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recetox
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342 134.01871 277355.0
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recetox
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343 134.07285 254631.0
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recetox
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344 135.08093 991426.0
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recetox
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345 137.05998 186090.0
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recetox
parents:
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346 139.02167 356706.0
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recetox
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347 139.05775 475631.0
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recetox
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348 143.04967 427124.0
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recetox
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349 144.05734 1163702.0
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recetox
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350 145.0649 273080.0
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recetox
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351 146.07314 822073.0
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recetox
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352 147.04451 460929.0
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recetox
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353 147.08089 234097.0
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recetox
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354 149.00584 154496.0
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recetox
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355 149.04247 1446405.0
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recetox
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356 149.06004 3536863.0
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recetox
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recetox
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358 153.0374 1282857.0
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recetox
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359 161.06012 1492726.0
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recetox
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360 162.0676 9461931.0
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361 163.07562 216378.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
362 164.08348 6924294.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
363 165.09103 228313.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
364 167.01654 354658.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
365 167.05304 10929155.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
366 171.0114 128914.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
367 177.03709 3978125.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
368 180.02414 213051.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
369 195.04765 11849349.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
370
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
371 NAME: Methabenzthiazuron
26
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recetox
parents: 25
diff changeset
372 IONMODE: positive
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9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
373 FORMULA: C10H11N3OS
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
374 INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
375 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
376 RETENTIONTIME: 6.711947
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
377 PRECURSORMZ: 222.0702
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
378 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
379 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
380 NUM PEAKS: 8
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
381 92.0498 456372.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
382 109.01102 367319.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
383 123.01394 375280.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
384 124.02193 2568680.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
385 132.06825 123566.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
386 150.02492 9399192.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
387 163.03316 152108.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
388 165.04836 9598566.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
389
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
390 NAME: Tebuthiuron
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
391 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
392 FORMULA: C9H16N4OS
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
393 INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
394 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
395 RETENTIONTIME: 4.241355
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
396 PRECURSORMZ: 229.1121
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
397 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
398 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
399 NUM PEAKS: 9
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
400 88.0219 230604.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
401 89.01719 2030070.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
402 101.04233 435137.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
403 116.0279 20609154.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
404 141.04826 319289.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
405 142.04346 1851694.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
406 156.05936 1133851.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
407 157.06721 6762498.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
408 172.09081 12592908.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
409
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
410 NAME: Thidiazuron
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
411 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
412 FORMULA: C9H8N4OS
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
413 INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
414 SMILES: OC(=Nc1ccccc1)Nc1cnns1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
415 RETENTIONTIME: 4.909884
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
416 PRECURSORMZ: 221.0497
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
417 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
418 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
419 NUM PEAKS: 7
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
420 92.04957 154355.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
421 94.0652 188105.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
422 95.04929 172328.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
423 102.0123 2547264.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
424 105.04477 127605.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
425 120.04464 76344.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
426 127.99126 615346.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
427
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
428 NAME: Ethiofencarb
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
429 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
430 FORMULA: C11H15NO2S
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
431 INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
432 SMILES: CCSCc1ccccc1OC(=NC)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
433 RETENTIONTIME: 5.074083
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
434 PRECURSORMZ: 226.09
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
435 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
436 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
437 NUM PEAKS: 6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
438 95.04929 42106.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
439 105.04477 32913.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
440 107.04936 243964.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
441 120.08101 4266.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
442 134.0966 5759.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
443 147.93529 2678.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
444
25
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recetox
parents: 6
diff changeset
445 NAME: Methiocarb
26
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recetox
parents: 25
diff changeset
446 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
447 FORMULA: C11H15NO2S
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
448 INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
449 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
450 RETENTIONTIME: 6.352629
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
451 PRECURSORMZ: 226.0899
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
452 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
453 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
parents:
diff changeset
454 NUM PEAKS: 4
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
455 121.06488 799606.0
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recetox
parents:
diff changeset
456 122.07284 96691.0
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recetox
parents:
diff changeset
457 169.06853 4882474.0
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recetox
parents:
diff changeset
458 226.08951 145633.0
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recetox
parents:
diff changeset
459
25
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recetox
parents: 6
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460 NAME: Carbofuran
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recetox
parents: 25
diff changeset
461 IONMODE: positive
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recetox
parents:
diff changeset
462 FORMULA: C12H15NO3
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recetox
parents:
diff changeset
463 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
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recetox
parents:
diff changeset
464 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
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recetox
parents:
diff changeset
465 RETENTIONTIME: 4.14677
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recetox
parents:
diff changeset
466 PRECURSORMZ: 222.1128
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recetox
parents:
diff changeset
467 PRECURSORTYPE: [M+H]+
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recetox
parents:
diff changeset
468 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
parents:
diff changeset
469 NUM PEAKS: 10
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
470 91.05442 804154.0
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recetox
parents:
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471 95.04929 737907.0
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recetox
parents:
diff changeset
472 105.03379 225770.0
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recetox
parents:
diff changeset
473 105.04506 153330.0
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recetox
parents:
diff changeset
474 111.04436 105844.0
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recetox
parents:
diff changeset
475 119.04944 164758.0
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recetox
parents:
diff changeset
476 119.0857 227890.0
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recetox
parents:
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477 123.04434 10121862.0
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recetox
parents:
diff changeset
478 137.05997 448261.0
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recetox
parents:
diff changeset
479 147.08089 104307.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
480
25
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recetox
parents: 6
diff changeset
481 NAME: Chloroxuron
26
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recetox
parents: 25
diff changeset
482 IONMODE: positive
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recetox
parents:
diff changeset
483 FORMULA: C15H15N2O2Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
484 INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
485 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
486 RETENTIONTIME: 6.824893
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recetox
parents:
diff changeset
487 PRECURSORMZ: 291.09
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recetox
parents:
diff changeset
488 PRECURSORTYPE: [M+H]+
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recetox
parents:
diff changeset
489 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
parents:
diff changeset
490 NUM PEAKS: 34
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
491 94.04169 27706.0
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recetox
parents:
diff changeset
492 98.99973 58512.0
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recetox
parents:
diff changeset
493 106.06546 243512.0
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recetox
parents:
diff changeset
494 118.06519 562204.0
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recetox
parents:
diff changeset
495 119.07315 45536.0
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recetox
parents:
diff changeset
496 120.081 78773.0
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recetox
parents:
diff changeset
497 126.99488 83528.0
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recetox
parents:
diff changeset
498 128.06239 310868.0
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recetox
parents:
diff changeset
499 129.01042 87060.0
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recetox
parents:
diff changeset
500 139.00583 288886.0
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recetox
parents:
diff changeset
501 145.0649 99810.0
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recetox
parents:
diff changeset
502 146.06033 24021.0
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recetox
parents:
diff changeset
503 147.06796 35662.0
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recetox
parents:
diff changeset
504 149.01559 36207.0
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recetox
parents:
diff changeset
505 152.00261 21619.0
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recetox
parents:
diff changeset
506 154.06534 101982.0
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recetox
parents:
diff changeset
507 155.06065 198243.0
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recetox
parents:
diff changeset
508 155.07309 108829.0
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recetox
parents:
diff changeset
509 163.03091 1196885.0
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recetox
parents:
diff changeset
510 163.08679 138657.0
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recetox
parents:
diff changeset
511 164.09476 19883.0
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recetox
parents:
diff changeset
512 168.05711 61850.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
513 173.50755 33783.0
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recetox
parents:
diff changeset
514 175.03131 42262.0
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recetox
parents:
diff changeset
515 182.05989 34322.0
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recetox
parents:
diff changeset
516 183.06813 160230.0
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recetox
parents:
diff changeset
517 190.04181 279261.0
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recetox
parents:
diff changeset
518 191.02574 49125.0
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recetox
parents:
diff changeset
519 211.06313 28451.0
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recetox
parents:
diff changeset
520 218.03699 1977628.0
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recetox
parents:
diff changeset
521 219.04449 20961.0
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recetox
parents:
diff changeset
522 233.15379 75598.0
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recetox
parents:
diff changeset
523 246.03224 40845.0
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recetox
parents:
diff changeset
524 249.18484 96150.0
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recetox
parents:
diff changeset
525
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recetox
parents: 6
diff changeset
526 NAME: Chlortoluron
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recetox
parents: 25
diff changeset
527 IONMODE: positive
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recetox
parents:
diff changeset
528 FORMULA: C10H13N2OCl
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recetox
parents:
diff changeset
529 INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N
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recetox
parents:
diff changeset
530 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
531 RETENTIONTIME: 5.193264
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
532 PRECURSORMZ: 213.0795
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recetox
parents:
diff changeset
533 PRECURSORTYPE: [M+H]+
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recetox
parents:
diff changeset
534 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
parents:
diff changeset
535 NUM PEAKS: 14
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recetox
parents:
diff changeset
536 89.03883 57032.0
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recetox
parents:
diff changeset
537 95.04929 125786.0
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recetox
parents:
diff changeset
538 96.04461 17062.0
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recetox
parents:
diff changeset
539 98.99973 31149.0
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recetox
parents:
diff changeset
540 104.04956 355337.0
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recetox
parents:
diff changeset
541 105.04477 72262.0
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recetox
parents:
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542 105.05748 49060.0
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recetox
parents:
diff changeset
543 113.01541 282031.0
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recetox
parents:
diff changeset
544 125.01533 380427.0
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recetox
parents:
diff changeset
545 132.04463 44913.0
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recetox
parents:
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546 133.05254 86668.0
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recetox
parents:
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547 140.02612 1662428.0
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recetox
parents:
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548 153.02165 91587.0
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recetox
parents:
diff changeset
549 168.02145 83345.0
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parents:
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550
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recetox
parents: 6
diff changeset
551 NAME: Cycluron
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recetox
parents: 25
diff changeset
552 IONMODE: positive
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recetox
parents:
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553 FORMULA: C11H22N2O
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recetox
parents:
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554 INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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555 SMILES: CN(C(=NC1CCCCCCC1)O)C
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recetox
parents:
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556 RETENTIONTIME: 5.00998
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recetox
parents:
diff changeset
557 PRECURSORMZ: 199.1809
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recetox
parents:
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558 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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559 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
parents:
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560 NUM PEAKS: 4
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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561 89.07108 1303776.0
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recetox
parents:
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562 111.11694 18709.0
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recetox
parents:
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563 147.92079 14411.0
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recetox
parents:
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564 147.93768 15209.0
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recetox
parents:
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565
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recetox
parents: 6
diff changeset
566 NAME: Diethofencarb
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recetox
parents: 25
diff changeset
567 IONMODE: positive
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recetox
parents:
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568 FORMULA: C14H21NO4
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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569 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
570 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
571 RETENTIONTIME: 6.124817
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recetox
parents:
diff changeset
572 PRECURSORMZ: 268.1547
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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573 PRECURSORTYPE: [M+H]+
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recetox
parents:
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574 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
parents:
diff changeset
575 NUM PEAKS: 7
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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576 152.07103 98482.0
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recetox
parents:
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577 180.06563 117586.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
578 180.10194 441784.0
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recetox
parents:
diff changeset
579 198.0762 507187.0
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recetox
parents:
diff changeset
580 208.09682 172166.0
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recetox
parents:
diff changeset
581 226.10776 6612320.0
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recetox
parents:
diff changeset
582 268.15411 115526.0
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recetox
parents:
diff changeset
583
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recetox
parents: 6
diff changeset
584 NAME: Diflubenzuron
26
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recetox
parents: 25
diff changeset
585 IONMODE: positive
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9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
586 FORMULA: C14H9N2O2ClF2
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recetox
parents:
diff changeset
587 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
588 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
589 RETENTIONTIME: 6.959446
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recetox
parents:
diff changeset
590 PRECURSORMZ: 311.0396
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recetox
parents:
diff changeset
591 PRECURSORTYPE: [M+H]+
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recetox
parents:
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592 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
parents:
diff changeset
593 NUM PEAKS: 3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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594 141.01498 340685.0
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recetox
parents:
diff changeset
595 158.04167 9035608.0
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recetox
parents:
diff changeset
596 311.03952 2283440.0
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recetox
parents:
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597
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recetox
parents: 6
diff changeset
598 NAME: Diuron
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recetox
parents: 25
diff changeset
599 IONMODE: positive
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recetox
parents:
diff changeset
600 FORMULA: C9H10N2OCl2
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recetox
parents:
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601 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
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recetox
parents:
diff changeset
602 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
603 RETENTIONTIME: 5.711479
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recetox
parents:
diff changeset
604 PRECURSORMZ: 233.0248
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recetox
parents:
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605 PRECURSORTYPE: [M+H]+
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recetox
parents:
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606 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
parents:
diff changeset
607 NUM PEAKS: 8
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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608 123.99487 30141.0
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recetox
parents:
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609 125.00295 82231.0
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recetox
parents:
diff changeset
610 132.96072 233186.0
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recetox
parents:
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611 151.03258 25890.0
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recetox
parents:
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612 152.99777 66942.0
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recetox
parents:
diff changeset
613 159.97182 940217.0
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recetox
parents:
diff changeset
614 172.96721 73012.0
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recetox
parents:
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615 187.96654 38425.0
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616
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recetox
parents: 6
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617 NAME: Dioxacarb
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recetox
parents: 25
diff changeset
618 IONMODE: positive
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recetox
parents:
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619 FORMULA: C11H13NO4
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recetox
parents:
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620 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
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recetox
parents:
diff changeset
621 SMILES: CN=C(Oc1ccccc1C1OCCO1)O
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recetox
parents:
diff changeset
622 RETENTIONTIME: 2.808769
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recetox
parents:
diff changeset
623 PRECURSORMZ: 224.092
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recetox
parents:
diff changeset
624 PRECURSORTYPE: [M+H]+
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recetox
parents:
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625 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
parents:
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626 NUM PEAKS: 6
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recetox
parents:
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627 95.04929 26554.0
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recetox
parents:
diff changeset
628 123.04434 805609.0
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recetox
parents:
diff changeset
629 162.05486 264649.0
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recetox
parents:
diff changeset
630 167.07042 1519113.0
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recetox
parents:
diff changeset
631 208.95668 21966.0
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parents:
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632 224.12801 18664.0
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parents: 6
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634 NAME: Bendiocarb
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parents: 25
diff changeset
635 IONMODE: positive
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636 FORMULA: C11H13NO4
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637 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
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638 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
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639 RETENTIONTIME: 4.036841
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640 PRECURSORMZ: 224.092
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641 PRECURSORTYPE: [M+H]+
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642 INSTRUMENTTYPE: LC-ESI-Orbitrap
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643 NUM PEAKS: 4
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644 109.02843 576717.0
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645 167.07042 2075283.0
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646 224.092 50305.0
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647 224.12801 22894.0
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parents: 6
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649 NAME: Fenobucarb
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parents: 25
diff changeset
650 IONMODE: positive
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recetox
parents:
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651 FORMULA: C12H17NO2
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parents:
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652 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N
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recetox
parents:
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653 SMILES: CCC(c1ccccc1OC(=NC)O)C
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recetox
parents:
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654 RETENTIONTIME: 5.279047
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parents:
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655 PRECURSORMZ: 208.1339
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recetox
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656 PRECURSORTYPE: [M+H]+
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recetox
parents:
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657 INSTRUMENTTYPE: LC-ESI-Orbitrap
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parents:
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658 NUM PEAKS: 5
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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659 95.04929 2304002.0
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recetox
parents:
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660 151.1118 339052.0
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recetox
parents:
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661 152.07103 1283617.0
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recetox
parents:
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662 208.13309 261671.0
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recetox
parents:
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663 208.15242 67196.0
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664
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parents: 6
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665 NAME: Flufenoxuron
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recetox
parents: 25
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666 IONMODE: positive
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parents:
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667 FORMULA: C21H11N2O3ClF6
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parents:
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668 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N
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669 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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670 RETENTIONTIME: 7.258582
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recetox
parents:
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671 PRECURSORMZ: 489.044
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recetox
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672 PRECURSORTYPE: [M+H]+
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parents:
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673 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
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674 NUM PEAKS: 9
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675 140.03102 198040.0
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recetox
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676 141.01498 8731300.0
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recetox
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677 141.02489 125031.0
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recetox
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678 158.04167 5469943.0
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recetox
parents:
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679 306.03055 226666.0
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recetox
parents:
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680 326.76685 460767.0
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recetox
parents:
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681 328.76389 301405.0
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recetox
parents:
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682 407.68225 401379.0
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recetox
parents:
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683 409.68002 103253.0
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684
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recetox
parents: 6
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685 NAME: Fluometuron
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recetox
parents: 25
diff changeset
686 IONMODE: positive
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recetox
parents:
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687 FORMULA: C10H11N2OF3
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recetox
parents:
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688 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N
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recetox
parents:
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689 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
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recetox
parents:
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690 RETENTIONTIME: 4.295248
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recetox
parents:
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691 PRECURSORMZ: 233.0903
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recetox
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692 PRECURSORTYPE: [M+H]+
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recetox
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693 INSTRUMENTTYPE: LC-ESI-Orbitrap
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parents:
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694 NUM PEAKS: 14
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695 133.02617 72647.0
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recetox
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696 140.03056 412576.0
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recetox
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697 141.02579 30382.0
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698 145.02599 1001995.0
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699 148.03093 43335.0
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700 160.03375 16242.0
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701 160.037 1435798.0
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recetox
parents:
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702 163.0365 19807.0
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recetox
parents:
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703 168.02554 576288.0
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recetox
parents:
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704 173.03194 272722.0
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recetox
parents:
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705 173.50755 34131.0
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recetox
parents:
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706 178.04784 113811.0
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parents:
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707 188.03226 109696.0
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recetox
parents:
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708 192.06305 82452.0
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parents:
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709
25
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parents: 6
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710 NAME: Forchlorfenuron
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parents: 25
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711 IONMODE: positive
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712 FORMULA: C12H10N3OCl
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recetox
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713 INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N
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recetox
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714 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
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parents:
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715 RETENTIONTIME: 6.068144
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recetox
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716 PRECURSORMZ: 248.0593
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recetox
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717 PRECURSORTYPE: [M+H]+
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718 INSTRUMENTTYPE: LC-ESI-Orbitrap
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719 NUM PEAKS: 6
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720 93.04498 1144138.0
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721 94.06544 222850.0
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722 111.05567 15214406.0
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recetox
parents:
diff changeset
723 129.02182 20609304.0
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recetox
parents:
diff changeset
724 137.03458 1954463.0
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recetox
parents:
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725 155.00107 2962225.0
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recetox
parents:
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recetox
parents: 6
diff changeset
727 NAME: 3-Hydroxycarbofuran
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recetox
parents: 25
diff changeset
728 IONMODE: positive
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recetox
parents:
diff changeset
729 FORMULA: C12H15NO4
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recetox
parents:
diff changeset
730 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N
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recetox
parents:
diff changeset
731 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
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recetox
parents:
diff changeset
732 RETENTIONTIME: 2.534817
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recetox
parents:
diff changeset
733 PRECURSORMZ: 238.1075
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recetox
parents:
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734 PRECURSORTYPE: [M+H]+
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recetox
parents:
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735 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
parents:
diff changeset
736 NUM PEAKS: 7
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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737 135.08051 61121.0
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recetox
parents:
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recetox
parents:
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739 181.08611 3459316.0
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recetox
parents:
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740 207.06541 67306.0
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recetox
parents:
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741 208.95668 38515.0
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recetox
parents:
diff changeset
742 220.09669 446913.0
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recetox
parents:
diff changeset
743 238.10802 398788.0
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recetox
parents:
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744
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recetox
parents: 6
diff changeset
745 NAME: Indoxacarb
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recetox
parents: 25
diff changeset
746 IONMODE: positive
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recetox
parents:
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747 FORMULA: C22H17N3O7ClF3
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recetox
parents:
diff changeset
748 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
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recetox
parents:
diff changeset
749 SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
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recetox
parents:
diff changeset
750 RETENTIONTIME: 7.23968
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
751 PRECURSORMZ: 528.0795
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
752 PRECURSORTYPE: [M+H]+
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recetox
parents:
diff changeset
753 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
parents:
diff changeset
754 NUM PEAKS: 38
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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755 104.04956 303700.0
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recetox
parents:
diff changeset
756 127.04175 99545.0
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recetox
parents:
diff changeset
757 128.06201 117126.0
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recetox
parents:
diff changeset
758 132.04463 290691.0
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recetox
parents:
diff changeset
759 134.0237 264912.0
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recetox
parents:
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760 137.0152 94534.0
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recetox
parents:
diff changeset
761 142.06526 75186.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
762 149.01559 214826.0
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recetox
parents:
diff changeset
763 150.0106 1405054.0
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recetox
parents:
diff changeset
764 155.06065 232073.0
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recetox
parents:
diff changeset
765 160.05058 254333.0
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recetox
parents:
diff changeset
766 162.01057 1521152.0
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recetox
parents:
diff changeset
767 163.01862 86648.0
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recetox
parents:
diff changeset
768 163.03091 132653.0
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recetox
parents:
diff changeset
769 164.02652 208730.0
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recetox
parents:
diff changeset
770 165.03412 90438.0
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recetox
parents:
diff changeset
771 167.0258 357529.0
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recetox
parents:
diff changeset
772 168.02145 1690027.0
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recetox
parents:
diff changeset
773 174.99464 101678.0
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recetox
parents:
diff changeset
774 177.01054 92638.0
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recetox
parents:
diff changeset
775 177.03394 231314.0
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recetox
parents:
diff changeset
776 179.02611 358184.0
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recetox
parents:
diff changeset
777 180.02089 413839.0
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recetox
parents:
diff changeset
778 182.03682 119810.0
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recetox
parents:
diff changeset
779 189.02151 643960.0
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recetox
parents:
diff changeset
780 190.00526 1446936.0
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recetox
parents:
diff changeset
781 190.04744 486518.0
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recetox
parents:
diff changeset
782 194.03688 93119.0
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recetox
parents:
diff changeset
783 195.02061 551503.0
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recetox
parents:
diff changeset
784 203.01863 7362278.0
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recetox
parents:
diff changeset
785 204.00897 308332.0
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recetox
parents:
diff changeset
786 207.02065 269934.0
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recetox
parents:
diff changeset
787 208.01628 221573.0
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recetox
parents:
diff changeset
788 215.04312 81774.0
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recetox
parents:
diff changeset
789 217.01668 489943.0
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recetox
parents:
diff changeset
790 218.04218 536326.0
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recetox
parents:
diff changeset
791 219.03232 457473.0
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recetox
parents:
diff changeset
792 223.01553 87858.0
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recetox
parents:
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793
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recetox
parents: 6
diff changeset
794 NAME: Iprovalicarb
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recetox
parents: 25
diff changeset
795 IONMODE: positive
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recetox
parents:
diff changeset
796 FORMULA: C18H28N2O3
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recetox
parents:
diff changeset
797 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
798 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
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recetox
parents:
diff changeset
799 RETENTIONTIME: 6.291288
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recetox
parents:
diff changeset
800 PRECURSORMZ: 321.218
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
801 PRECURSORTYPE: [M+H]+
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recetox
parents:
diff changeset
802 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
parents:
diff changeset
803 NUM PEAKS: 9
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
804 116.07085 2061421.0
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recetox
parents:
diff changeset
805 117.10262 213026.0
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recetox
parents:
diff changeset
806 119.0857 8088768.0
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recetox
parents:
diff changeset
807 144.06569 976637.0
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recetox
parents:
diff changeset
808 158.11795 349762.0
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recetox
parents:
diff changeset
809 161.09248 110448.0
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recetox
parents:
diff changeset
810 186.11298 1809182.0
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recetox
parents:
diff changeset
811 203.13902 3619220.0
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recetox
parents:
diff changeset
812 321.21719 658523.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
813
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
814 NAME: Isoproturon
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
815 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
816 FORMULA: C12H18N2O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
817 INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
818 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
819 RETENTIONTIME: 4.953308
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
820 PRECURSORMZ: 207.1494
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
821 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
822 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
823 NUM PEAKS: 27
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
824 91.05442 804905.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
825 92.04957 254047.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
826 93.0575 33128.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
827 93.07003 116103.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
828 94.06519 63492.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
829 95.04929 164116.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
830 103.05439 51947.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
831 104.0621 43995.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
832 105.04477 78368.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
833 105.06991 101627.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
834 106.06517 86652.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
835 107.08415 19657.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
836 107.08563 575392.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
837 108.08108 26529.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
838 109.0651 34575.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
839 115.05431 109513.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
840 117.06998 312366.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
841 118.06519 123299.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
842 119.0606 36796.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
843 119.07315 606574.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
844 120.04464 242145.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
845 132.08089 72884.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
846 134.0966 1730390.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
847 137.09615 58215.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
848 147.0919 129941.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
849 162.09142 42617.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
850 165.10242 74899.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
851
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
852 NAME: Linuron
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
853 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
854 FORMULA: C9H10N2O2Cl2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
855 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
856 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
857 RETENTIONTIME: 6.428301
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
858 PRECURSORMZ: 249.0202
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
859 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
860 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
861 NUM PEAKS: 17
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
862 123.99524 160993.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
863 125.00295 934482.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
864 126.01085 53171.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
865 127.0187 34132.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
866 132.96072 2098030.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
867 133.96875 42332.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
868 142.00574 58394.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
869 153.02165 907640.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
870 154.02942 31975.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
871 159.97182 1453641.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
872 160.97951 1564652.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
873 165.02161 76894.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
874 167.0009 34764.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
875 173.98759 32777.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
876 181.0168 457538.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
877 182.02429 570846.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
878 216.99352 182540.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
879
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
880 NAME: Metobromuron
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
881 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
882 FORMULA: C9H11N2O2Br
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
883 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
884 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
885 RETENTIONTIME: 5.555997
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
886 PRECURSORMZ: 259.0081
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
887 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
888 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
889 NUM PEAKS: 15
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
890 90.03403 60649.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
891 91.04183 2389714.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
892 92.04957 214805.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
893 93.0575 47461.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
894 110.06014 105724.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
895 119.0606 1438162.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
896 120.06829 52547.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
897 131.06062 84354.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
898 142.94916 1281698.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
899 147.05553 745419.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
900 148.06332 717928.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
901 169.95995 3654354.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
902 170.96819 2866842.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
903 183.97557 70285.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
904 226.98169 352678.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
905
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
906 NAME: Monolinuron
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
907 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
908 FORMULA: C9H11N2O2Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
909 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
910 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
911 RETENTIONTIME: 5.086284
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
912 PRECURSORMZ: 215.0587
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
913 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
914 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
915 NUM PEAKS: 16
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
916 90.03403 245033.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
917 91.04183 266487.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
918 92.0498 149734.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
919 93.0575 65470.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
920 98.99973 5081895.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
921 100.00744 171810.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
922 119.0606 1725493.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
923 120.06829 76212.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
924 126.01085 4292995.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
925 127.01831 4179362.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
926 131.06062 91755.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
927 140.02657 95768.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
928 141.02174 52283.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
929 147.05553 873918.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
930 148.06332 1071865.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
931 183.03224 448058.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
932
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
933 NAME: Fenoxycarb
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
934 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
935 FORMULA: C17H19NO4
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
936 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
937 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
938 RETENTIONTIME: 7.007411
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
939 PRECURSORMZ: 302.1392
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
940 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
941 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
942 NUM PEAKS: 4
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
943 88.03963 3398675.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
944 116.07085 7870537.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
945 256.09756 3714539.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
946 302.13986 4154405.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
947
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
948 NAME: Fenuron
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
949 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
950 FORMULA: C9H12N2O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
951 INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
952 SMILES: CN(C(=Nc1ccccc1)O)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
953 RETENTIONTIME: 2.603287
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
954 PRECURSORMZ: 165.1026
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
955 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
956 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
957 NUM PEAKS: 8
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
958 90.94795 13666.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
959 92.04957 465012.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
960 93.0575 10288.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
961 95.0478 10698.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
962 95.04929 620773.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
963 104.96333 7099.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
964 105.04477 391134.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
965 120.04464 89335.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
966
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
967 NAME: Isoprocarb
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
968 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
969 FORMULA: C11H15NO2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
970 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
971 SMILES: CN=C(Oc1ccccc1C(C)C)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
972 RETENTIONTIME: 4.552796
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
973 PRECURSORMZ: 194.1181
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
974 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
975 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
976 NUM PEAKS: 4
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
977 95.04929 1741248.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
978 137.09615 1255669.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
979 152.07103 658146.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
980 194.11743 393850.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
981
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
982 NAME: Pyraclostrobin
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
983 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
984 FORMULA: C19H18N3O4Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
985 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
986 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
987 RETENTIONTIME: 7.421628
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
988 PRECURSORMZ: 388.107
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
989 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
990 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
991 NUM PEAKS: 11
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
992 162.0554 983545.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
993 163.06332 1950324.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
994 164.07108 4818863.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
995 194.08186 23217608.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
996 296.05423 282175.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
997 296.05969 5986147.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
998 324.05402 1024635.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
999 356.07611 701579.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1000 356.08151 2958382.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1001 357.08807 317478.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1002 388.10776 6476718.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1003
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1004 NAME: Siduron_1
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1005 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1006 FORMULA: C14H20N2O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1007 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1008 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1009 RETENTIONTIME: 5.922128
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1010 PRECURSORMZ: 233.1652
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1011 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1012 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1013 NUM PEAKS: 8
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1014 92.0498 933541.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1015 93.0575 170423.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1016 94.06544 14211722.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1017 95.04929 2073643.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1018 97.10134 599721.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1019 105.04506 1075144.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1020 120.04464 1602718.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1021 137.07117 1760320.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1022
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1023 NAME: Siduron_2
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1024 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1025 FORMULA: C14H20N2O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1026 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1027 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1028 RETENTIONTIME: 6.048454
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1029 PRECURSORMZ: 233.1654
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1030 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1031 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1032 NUM PEAKS: 8
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1033 92.04957 227079.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1034 93.0575 48287.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1035 94.06519 3308508.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1036 95.04929 491391.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1037 97.10134 147324.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1038 105.04477 331107.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1039 120.04464 414038.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1040 137.07117 494688.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1041
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1042 NAME: Thiobencarb
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1043 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1044 FORMULA: C12H16NOClS
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1045 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1046 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1047 RETENTIONTIME: 7.094566
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1048 PRECURSORMZ: 258.0717
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1049 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1050 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1051 NUM PEAKS: 3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1052 89.03883 1114558.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1053 98.99973 585236.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1054 125.01533 28327212.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1055
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1056 NAME: Triflumuron
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1057 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1058 FORMULA: C15H10N2O3ClF3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1059 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1060 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1061 RETENTIONTIME: 6.978649
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1062 PRECURSORMZ: 359.0412
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1063 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1064 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1065 NUM PEAKS: 7
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1066 113.01541 658622.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1067 129.01042 138249.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1068 138.011 140957.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1069 138.99484 9851099.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1070 139.00452 474854.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1071 156.02116 3353307.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1072 178.04784 200379.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1073
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1074 NAME: Propham
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1075 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1076 FORMULA: C10H13NO2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1077 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1078 SMILES: CC(OC(=Nc1ccccc1)O)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1079 RETENTIONTIME: 6.134321
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1080 PRECURSORMZ: 180.1022
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1081 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1082 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1083 NUM PEAKS: 13
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1084 91.05442 8291.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1085 93.0575 2806.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1086 95.04929 8647.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1087 96.04461 67785.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1088 97.02845 206258.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1089 105.0335 4841.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1090 105.04477 6538.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1091 106.02882 185730.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1092 109.02843 2611.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1093 117.0574 2236.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1094 124.03935 187312.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1095 134.0237 14609.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1096 152.0343 3135.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1097
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1098 NAME: Propoxur
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1099 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1100 FORMULA: C11H15NO3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1101 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1102 SMILES: CN=C(Oc1ccccc1OC(C)C)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1103 RETENTIONTIME: 3.894733
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1104 PRECURSORMZ: 210.1129
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1105 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1106 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1107 NUM PEAKS: 6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1108 93.03366 11976.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1109 111.04436 1112660.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1110 153.09126 254920.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1111 168.06589 785437.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1112 199.97662 26875.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1113 210.11256 38244.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1114
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1115 NAME: Neburon
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1116 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1117 FORMULA: C12H16N2OCl2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1118 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1119 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1120 RETENTIONTIME: 6.834164
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1121 PRECURSORMZ: 275.0721
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1122 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1123 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1124 NUM PEAKS: 12
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1125 88.11217 614563.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1126 114.09161 31817.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1127 123.99487 30163.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1128 125.00258 66386.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1129 127.01831 315476.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1130 132.96072 198326.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1131 152.99777 149347.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1132 159.97182 1502459.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1133 161.98734 127589.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1134 172.9666 45053.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1135 173.50816 20256.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1136 187.96652 106090.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1137
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1138 NAME: Pirimicarb
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1139 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1140 FORMULA: C11H18N4O2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1141 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1142 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1143 RETENTIONTIME: 2.886323
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1144 PRECURSORMZ: 239.1508
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1145 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1146 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1147 NUM PEAKS: 16
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1148 85.07622 1062158.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1149 94.05271 17085.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1150 109.07641 1234692.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1151 123.0557 18419.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1152 124.06345 155955.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1153 137.07117 726268.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1154 138.0789 659866.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1155 139.08681 37108.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1156 150.10287 446134.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1157 152.08211 433568.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1158 166.09756 38582.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1159 167.10577 250650.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1160 168.11327 14402.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1161 180.11363 53047.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1162 182.12914 1046026.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1163 195.16029 68565.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1164
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1165 NAME: Promecarb
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1166 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1167 FORMULA: C12H17NO2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1168 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1169 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1170 RETENTIONTIME: 5.65392
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1171 PRECURSORMZ: 208.1339
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1172 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1173 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1174 NUM PEAKS: 3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1175 109.0651 1911986.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1176 151.1118 3833728.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1177 208.13309 173991.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1178
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1179 NAME: Ametryn
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1180 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1181 FORMULA: C9H17N5S
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1182 INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1183 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1184 RETENTIONTIME: 4.38309
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1185 PRECURSORMZ: 228.1282
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1186 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1187 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1188 NUM PEAKS: 15
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1189 85.05116 494786.0
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recetox
parents:
diff changeset
1190 91.03273 2410460.0
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recetox
parents:
diff changeset
1191 96.05421 57071.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1192 96.05572 4102907.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1193 102.03746 125646.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1194 110.04619 527391.0
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recetox
parents:
diff changeset
1195 113.08218 433234.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1196 116.0279 3479269.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1197 138.07761 1659836.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1198 140.09331 43027.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1199 144.05919 1428619.0
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recetox
parents:
diff changeset
1200 158.04967 1355067.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1201 184.06534 61690.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1202 186.08095 4152044.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1203 228.12772 94575.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1204
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1205 NAME: Azoxystrobin
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1206 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1207 FORMULA: C22H17N3O5
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1208 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1209 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1210 RETENTIONTIME: 6.9269
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1211 PRECURSORMZ: 404.1249
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1212 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1213 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1214 NUM PEAKS: 46
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1215 120.04499 298934.0
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recetox
parents:
diff changeset
1216 129.04543 475852.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1217 130.0406 263606.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1218 133.05293 386291.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1219 134.06076 1413032.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1220 141.04556 164042.0
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recetox
parents:
diff changeset
1221 143.06114 793237.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1222 145.02927 438571.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1223 145.0527 469026.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1224 155.06116 174099.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1225 156.04523 1265874.0
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recetox
parents:
diff changeset
1226 169.04019 657911.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1227 170.04799 171763.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1228 171.03239 360415.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1229 171.05582 571918.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1230 172.03992 1796369.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1231 173.04782 282353.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1232 177.05542 349400.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1233 182.04868 292236.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1234 182.0724 305597.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1235 183.05617 4029271.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1236 199.05089 723420.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1237 200.03506 1025293.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1238 201.04263 1807636.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1239 201.06636 510108.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1240 210.04311 1974682.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1241 210.0668 342264.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1242 211.05078 355209.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1243 216.06657 1168439.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1244 246.07988 182890.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1245 272.0834 1282380.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1246 273.06769 795436.0
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recetox
parents:
diff changeset
1247 273.0907 1168355.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1248 274.07443 221912.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1249 275.08304 260482.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1250 287.08322 453884.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1251 288.06744 172169.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1252 300.07855 1244681.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1253 301.08551 3241347.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1254 312.07855 219216.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1255 315.10245 205186.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1256 316.10916 292099.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1257 328.07382 3766201.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1258 329.08087 15964814.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1259 344.10461 2718360.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1260 372.10004 167044.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1261
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1262 NAME: Benalaxyl
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1263 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1264 FORMULA: C20H23NO3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1265 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1266 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1267 RETENTIONTIME: 7.079875
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1268 PRECURSORMZ: 326.1756
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1269 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1270 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1271 NUM PEAKS: 8
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1272 91.05441 11560916.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1273 105.0702 367839.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1274 106.06546 647312.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1275 120.081 385637.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1276 121.08883 11501126.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1277 122.09673 517871.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1278 133.08878 546024.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1279 148.11217 23207426.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1280
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1281 NAME: Boscalid
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1282 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1283 FORMULA: C18H12N2OCl2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1284 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1285 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1286 RETENTIONTIME: 6.811709
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1287 PRECURSORMZ: 343.0408
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1288 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1289 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1290 NUM PEAKS: 27
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1291 96.04461 588528.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1292 111.99506 131288.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1293 112.03961 562594.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1294 114.01087 183518.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1295 130.00558 256565.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1296 139.99011 1220289.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1297 152.06248 66998.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1298 216.08105 60699.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1299 227.07349 93814.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1300 228.08148 96430.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1301 229.08876 93365.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1302 230.03716 77307.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1303 238.04195 58994.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1304 242.08464 181011.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1305 243.09259 680474.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1306 244.09969 317520.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1307 253.07672 424600.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1308 254.08458 657164.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1309 264.05807 118437.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1310 270.07944 187992.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1311 271.08762 5868577.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1312 272.09424 5476461.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1313 279.0686 68522.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1314 289.05276 1245064.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1315 305.04871 107573.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1316 306.05643 72921.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1317 307.06335 2958245.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1318
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1319 NAME: Carbetamide
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1320 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1321 FORMULA: C12H16N2O3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1322 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1323 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1324 RETENTIONTIME: 3.923062
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1325 PRECURSORMZ: 237.1238
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1326 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1327 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1328 NUM PEAKS: 12
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1329 85.07622 86855.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1330 100.07591 86451.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1331 118.08654 1614784.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1332 120.04464 757563.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1333 126.01047 99599.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1334 138.05496 54640.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1335 144.06567 88684.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1336 164.0705 45687.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1337 192.0659 2143350.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1338 237.07993 102575.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1339 237.09068 314588.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1340 237.12401 187935.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1341
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1342 NAME: Carfentrazone ethyl
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1343 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1344 FORMULA: C15H14N3O3Cl2F3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1345 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1346 SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1347 RETENTIONTIME: 6.898515
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1348 PRECURSORMZ: 412.045
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1349 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1350 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1351 NUM PEAKS: 75
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1352 87.03558 102938.0
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recetox
parents:
diff changeset
1353 92.03108 108928.0
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recetox
parents:
diff changeset
1354 140.99028 93612.0
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recetox
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diff changeset
1355 168.00159 290200.0
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recetox
parents:
diff changeset
1356 168.98535 256214.0
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recetox
parents:
diff changeset
1357 169.00954 280404.0
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recetox
parents:
diff changeset
1358 169.99326 139258.0
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recetox
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diff changeset
1359 176.0387 59605.0
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recetox
parents:
diff changeset
1360 176.96758 2472383.0
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recetox
parents:
diff changeset
1361 183.0123 267100.0
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recetox
parents:
diff changeset
1362 183.99632 81664.0
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recetox
parents:
diff changeset
1363 186.01216 91455.0
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recetox
parents:
diff changeset
1364 194.98845 136592.0
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recetox
parents:
diff changeset
1365 195.99637 326492.0
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recetox
parents:
diff changeset
1366 197.00471 52605.0
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recetox
parents:
diff changeset
1367 201.9623 154634.0
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recetox
parents:
diff changeset
1368 203.97847 447264.0
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recetox
parents:
diff changeset
1369 204.96245 1832179.0
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recetox
parents:
diff changeset
1370 206.02895 92544.0
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recetox
parents:
diff changeset
1371 207.03662 171674.0
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recetox
parents:
diff changeset
1372 209.02803 384802.0
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recetox
parents:
diff changeset
1373 209.99982 113563.0
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recetox
parents:
diff changeset
1374 211.00719 472507.0
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recetox
parents:
diff changeset
1375 212.01517 66934.0
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recetox
parents:
diff changeset
1376 213.00288 312895.0
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recetox
parents:
diff changeset
1377 214.01096 51013.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1378 215.02534 55407.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1379 220.9915 95557.0
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recetox
parents:
diff changeset
1380 221.97609 58129.0
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recetox
parents:
diff changeset
1381 222.00006 181469.0
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recetox
parents:
diff changeset
1382 223.00748 74723.0
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recetox
parents:
diff changeset
1383 223.9912 1241221.0
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recetox
parents:
diff changeset
1384 226.03568 99992.0
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recetox
parents:
diff changeset
1385 227.98999 56867.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1386 228.9734 154659.0
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recetox
parents:
diff changeset
1387 228.99759 849754.0
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recetox
parents:
diff changeset
1388 229.9576 291454.0
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recetox
parents:
diff changeset
1389 230.96507 364210.0
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recetox
parents:
diff changeset
1390 231.97353 309882.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1391 232.98094 634253.0
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recetox
parents:
diff changeset
1392 233.00957 190835.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1393 233.99303 64478.0
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recetox
parents:
diff changeset
1394 236.01566 50291.0
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recetox
parents:
diff changeset
1395 239.00291 79639.0
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recetox
parents:
diff changeset
1396 240.99757 4112806.0
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recetox
parents:
diff changeset
1397 242.00581 1279056.0
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recetox
parents:
diff changeset
1398 246.98367 100821.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1399 248.98016 83634.0
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recetox
parents:
diff changeset
1400 248.9865 48588.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1401 249.9944 112801.0
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recetox
parents:
diff changeset
1402 251.02658 84213.0
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recetox
parents:
diff changeset
1403 252.03403 720952.0
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recetox
parents:
diff changeset
1404 256.96869 464576.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1405 257.95212 120792.0
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recetox
parents:
diff changeset
1406 258.96021 600062.0
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recetox
parents:
diff changeset
1407 261.00433 486923.0
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recetox
parents:
diff changeset
1408 268.00449 56951.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1409 268.99277 70677.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1410 270.00082 107703.0
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recetox
parents:
diff changeset
1411 270.98462 439596.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1412 274.97897 367619.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1413 276.97476 4577284.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1414 280.02945 127558.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1415 282.0246 396042.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1416 284.96323 117220.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1417 288.01102 1894072.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1418 290.03122 319337.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1419 298.97946 85527.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1420 302.03137 2921622.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1421 303.0383 181158.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1422 316.00662 372285.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1423 318.00153 484008.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1424 320.04153 58056.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1425 338.00775 410316.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1426 345.99677 2618042.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1427
25
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recetox
parents: 6
diff changeset
1428 NAME: Chlorantraniliprole
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recetox
parents: 25
diff changeset
1429 IONMODE: positive
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9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1430 FORMULA: C18H14N5O2BrCl2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1431 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1432 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1433 RETENTIONTIME: 6.589343
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1434 PRECURSORMZ: 481.9785
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1435 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1436 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1437 NUM PEAKS: 4
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1438 283.92297 5735542.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1439 450.93774 4907420.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1440 463.96796 71876.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1441 481.97949 1501231.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1442
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1443 NAME: Clofentezine
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1444 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1445 FORMULA: C14H8N4Cl2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1446 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1447 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1448 RETENTIONTIME: 7.397017
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1449 PRECURSORMZ: 303.0207
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1450 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1451 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1452 NUM PEAKS: 5
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1453 92.0498 44376.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1454 102.03414 382179.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1455 120.04463 495630.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1456 130.04021 2783936.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1457 138.01057 2494447.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1458
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1459 NAME: Cyprodinil
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1460 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1461 FORMULA: C14H15N3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1462 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1463 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1464 RETENTIONTIME: 6.669806
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1465 PRECURSORMZ: 226.1346
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1466 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1467 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1468 NUM PEAKS: 68
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1469 89.03882 250501.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1470 91.05441 2917894.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1471 92.0498 1832571.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1472 92.06236 327913.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1473 93.0575 7935048.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1474 94.06544 551055.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1475 95.04928 1106686.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1476 104.04984 578815.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1477 105.04505 751939.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1478 106.06546 3348979.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1479 107.07314 366893.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1480 108.06842 996581.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1481 108.08108 5293585.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1482 109.0761 435067.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1483 110.06014 373109.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1484 115.0543 340655.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1485 116.0497 1136768.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1486 117.0574 936588.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1487 118.05279 3491518.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1488 118.06519 1243941.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1489 119.06059 3591314.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1490 123.09197 364628.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1491 124.07606 563904.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1492 130.06528 192669.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1493 131.06062 1377516.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1494 132.06825 1932161.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1495 133.07642 3211678.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1496 134.06033 753709.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1497 142.06525 584454.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1498 143.06068 1778669.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1499 143.07307 279220.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1500 144.05594 191195.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1501 144.08099 2104332.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1502 145.07616 882365.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1503 149.07127 251299.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1504 156.06825 169085.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1505 157.0762 329957.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1506 158.0838 181590.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1507 159.09198 963940.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1508 165.06998 303199.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1509 167.06058 287846.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1510 167.07332 1087973.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1511 168.06824 523675.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1512 168.08109 896186.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1513 169.07619 575896.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1514 170.0843 204211.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1515 171.09184 238779.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1516 181.07629 410526.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1517 182.08427 540213.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1518 182.09682 243307.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1519 183.07944 619682.0
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recetox
parents:
diff changeset
1520 183.09206 583441.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1521 184.08746 1461784.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1522 185.10789 904319.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1523 191.07323 180652.0
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recetox
parents:
diff changeset
1524 193.07642 1237200.0
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recetox
parents:
diff changeset
1525 194.08405 2240403.0
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recetox
parents:
diff changeset
1526 196.08698 270421.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1527 197.09528 430359.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1528 198.10313 664506.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1529 199.11044 212040.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1530 207.0918 1191559.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1531 208.10004 666594.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1532 209.10754 1644491.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1533 210.10275 4134248.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1534 211.11086 699261.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1535 224.1181 912227.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1536 226.13422 16374867.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1537
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1538 NAME: Cyromazine_1
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1539 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1540 FORMULA: C6H10N6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1541 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1542 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1543 RETENTIONTIME: 0.7250975
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1544 PRECURSORMZ: 167.1043
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1545 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1546 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1547 NUM PEAKS: 9
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1548 85.05116 569181.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1549 108.05576 364390.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1550 110.0462 49797.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1551 125.08251 178192.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1552 127.07288 24861.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1553 139.07271 33973.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1554 150.0777 7345.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1555 151.07292 35146.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1556 167.10403 54669.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1557
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1558 NAME: Cyromazine_2
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1559 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1560 FORMULA: C6H10N6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1561 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1562 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1563 RETENTIONTIME: 1.057777
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1564 PRECURSORMZ: 167.1043
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1565 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1566 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1567 NUM PEAKS: 12
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1568 85.05095 323769.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1569 100.08693 5287.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1570 108.05576 223896.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1571 110.0462 30873.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1572 112.06189 4105.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1573 125.08213 95867.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1574 127.07288 11228.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1575 139.07271 22781.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1576 150.0777 3986.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1577 151.07292 16833.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1578 155.01868 3272.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1579 167.10403 33800.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1580
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1581 NAME: Dimoxystrobin
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1582 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1583 FORMULA: C19H22N2O3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1584 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1585 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1586 RETENTIONTIME: 7.042906
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1587 PRECURSORMZ: 327.1716
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1588 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1589 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1590 NUM PEAKS: 25
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1591 89.03882 267042.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1592 91.05465 1177860.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1593 92.05786 587003.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1594 106.06546 63219.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1595 116.0497 4287725.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1596 117.0574 207058.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1597 118.06553 62777.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1598 121.06523 72575.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1599 121.08883 992075.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1600 122.09238 613096.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1601 134.06033 559976.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1602 135.08092 79495.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1603 148.07639 58182.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1604 148.11266 1671042.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1605 149.10986 53924.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1606 149.11572 1649040.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1607 178.0778 129475.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1608 180.08119 207313.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1609 193.10162 104706.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1610 194.09711 110382.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1611 195.10469 223024.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1612 221.09647 105352.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1613 222.09152 46935.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1614 222.10396 66419.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1615 223.09956 719508.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1616
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1617 NAME: Fenazaquin
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1618 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1619 FORMULA: C20H22N2O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1620 INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1621 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1622 RETENTIONTIME: 7.977267
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1623 PRECURSORMZ: 307.1813
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1624 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1625 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1626 NUM PEAKS: 14
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1627 91.05441 199112.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1628 103.05439 73599.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1629 104.04984 64148.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1630 105.0702 917430.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1631 117.06997 181158.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1632 119.0857 712865.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1633 121.10135 76811.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1634 130.02905 143777.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1635 131.08598 2116571.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1636 133.10155 485868.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1637 145.10149 85536.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1638 146.10915 4833104.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1639 147.05551 4215618.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1640 161.13255 3701806.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1641
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1642 NAME: Fenhexamid
26
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recetox
parents: 25
diff changeset
1643 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1644 FORMULA: C14H17NO2Cl2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1645 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1646 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1647 RETENTIONTIME: 6.679342
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1648 PRECURSORMZ: 302.0717
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1649 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1650 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1651 NUM PEAKS: 6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1652 95.01299 111399.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1653 97.10134 4001007.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1654 142.00574 470488.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1655 143.0134 1124724.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1656 177.98218 162637.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1657 302.0708 49250.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1658
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1659 NAME: Fenpyroximate
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1660 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1661 FORMULA: C24H27N3O4
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1662 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1663 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1664 RETENTIONTIME: 7.825895
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1665 PRECURSORMZ: 422.2081
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1666 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1667 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1668 NUM PEAKS: 90
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1669 91.04206 117996.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1670 91.05465 106024.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1671 92.0498 87696.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1672 93.05774 260654.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1673 94.04169 108699.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1674 95.04953 62385.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1675 95.06073 350683.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1676 96.06861 923552.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1677 104.04984 232471.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1678 106.06546 218843.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1679 107.02439 77423.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1680 107.04966 430579.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1681 109.04004 148437.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1682 110.0716 266167.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1683 111.05566 267693.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1684 112.06348 143921.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1685 113.07121 165810.0
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recetox
parents:
diff changeset
1686 117.05774 475621.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1687 118.06553 207059.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1688 121.0638 98676.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1689 121.07632 211577.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1690 122.07175 1015735.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1691 123.05569 588803.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1692 124.05084 136544.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1693 129.05762 234973.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1694 130.06567 646047.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1695 131.06102 64470.0
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recetox
parents:
diff changeset
1696 131.07352 162979.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1697 132.04504 124496.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1698 132.06866 204911.0
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recetox
parents:
diff changeset
1699 135.04469 1656891.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1700 136.05099 82782.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1701 137.05911 95506.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1702 138.06671 5569473.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1703 139.0507 103856.0
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recetox
parents:
diff changeset
1704 141.05769 86459.0
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recetox
parents:
diff changeset
1705 142.05298 63910.0
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recetox
parents:
diff changeset
1706 142.0657 196862.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1707 143.06068 233150.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1708 143.07355 214610.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1709 144.0448 925002.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1710 144.06847 64229.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1711 144.08099 258802.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1712 145.0527 116335.0
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recetox
parents:
diff changeset
1713 145.06537 86828.0
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recetox
parents:
diff changeset
1714 145.07661 796518.0
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recetox
parents:
diff changeset
1715 146.06033 143788.0
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recetox
parents:
diff changeset
1716 146.08401 227348.0
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recetox
parents:
diff changeset
1717 155.04976 327910.0
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recetox
parents:
diff changeset
1718 155.06065 279544.0
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recetox
parents:
diff changeset
1719 156.06877 75745.0
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recetox
parents:
diff changeset
1720 157.05295 67758.0
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recetox
parents:
diff changeset
1721 157.0614 631707.0
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recetox
parents:
diff changeset
1722 157.0762 440265.0
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recetox
parents:
diff changeset
1723 158.06033 63862.0
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recetox
parents:
diff changeset
1724 158.08434 1135306.0
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recetox
parents:
diff changeset
1725 159.06828 1092296.0
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recetox
parents:
diff changeset
1726 159.09198 191557.0
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recetox
parents:
diff changeset
1727 160.07613 68662.0
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recetox
parents:
diff changeset
1728 169.07677 248853.0
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recetox
parents:
diff changeset
1729 170.06049 475510.0
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recetox
parents:
diff changeset
1730 170.0843 65958.0
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recetox
parents:
diff changeset
1731 171.05582 124587.0
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recetox
parents:
diff changeset
1732 171.09184 186652.0
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recetox
parents:
diff changeset
1733 172.07626 63322.0
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recetox
parents:
diff changeset
1734 172.08717 90299.0
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recetox
parents:
diff changeset
1735 173.07166 613565.0
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recetox
parents:
diff changeset
1736 174.07939 186701.0
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recetox
parents:
diff changeset
1737 174.10281 124566.0
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recetox
parents:
diff changeset
1738 183.0555 60224.0
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recetox
parents:
diff changeset
1739 185.0714 282332.0
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recetox
parents:
diff changeset
1740 186.05576 83272.0
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recetox
parents:
diff changeset
1741 186.10275 837404.0
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recetox
parents:
diff changeset
1742 187.08711 307005.0
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recetox
parents:
diff changeset
1743 187.11115 179545.0
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recetox
parents:
diff changeset
1744 188.08208 68182.0
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recetox
parents:
diff changeset
1745 188.09454 56664.0
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recetox
parents:
diff changeset
1746 189.10245 172485.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1747 197.0715 161124.0
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recetox
parents:
diff changeset
1748 198.07919 265419.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1749 199.07426 148687.0
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recetox
parents:
diff changeset
1750 199.08707 368116.0
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recetox
parents:
diff changeset
1751 200.08215 638373.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1752 201.10309 239504.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1753 202.09793 790032.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1754 214.09836 4878472.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1755 215.10576 1548726.0
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recetox
parents:
diff changeset
1756 230.09335 285190.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1757 231.10078 772223.0
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recetox
parents:
diff changeset
1758 366.14682 271014.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1759
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1760 NAME: Flonicamid
26
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recetox
parents: 25
diff changeset
1761 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1762 FORMULA: C9H6N3OF3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1763 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1764 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1765 RETENTIONTIME: 1.603478
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1766 PRECURSORMZ: 230.054
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recetox
parents:
diff changeset
1767 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1768 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1769 NUM PEAKS: 22
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1770 98.04052 1513015.0
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recetox
parents:
diff changeset
1771 101.01998 130358.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1772 126.03515 270418.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1773 128.0309 1130827.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1774 129.03873 894240.0
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recetox
parents:
diff changeset
1775 134.04785 187862.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1776 135.03584 106359.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1777 136.04333 85854.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1778 140.03102 72212.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1779 144.02579 576288.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1780 146.02148 1739781.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1781 147.02966 723489.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1782 148.03722 5717933.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1783 153.04604 178370.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1784 155.04199 750642.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1785 156.02586 62411.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1786 164.03217 431199.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1787 174.01654 1374723.0
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recetox
parents:
diff changeset
1788 175.0481 152887.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1789 176.0318 1685318.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1790 183.0369 1014810.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1791 203.04269 761411.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1792
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1793 NAME: Fluoxastrobin
26
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recetox
parents: 25
diff changeset
1794 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1795 FORMULA: C21H16N4O5ClF
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1796 INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1797 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1798 RETENTIONTIME: 7.061409
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1799 PRECURSORMZ: 459.0882
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1800 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1801 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1802 NUM PEAKS: 85
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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diff changeset
1803 90.03426 262008.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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diff changeset
1804 93.0339 81235.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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diff changeset
1805 95.04953 126363.0
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recetox
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diff changeset
1806 104.04984 132927.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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diff changeset
1807 105.04505 96553.0
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recetox
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diff changeset
1808 106.02911 119639.0
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recetox
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diff changeset
1809 111.04436 132213.0
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recetox
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diff changeset
1810 118.05279 109270.0
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recetox
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diff changeset
1811 119.03689 143696.0
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recetox
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diff changeset
1812 120.04464 501451.0
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recetox
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diff changeset
1813 122.04026 150489.0
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recetox
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diff changeset
1814 129.01041 330269.0
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recetox
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1815 129.04503 292390.0
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recetox
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diff changeset
1816 130.02905 326516.0
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recetox
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diff changeset
1817 130.04021 649052.0
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recetox
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diff changeset
1818 132.04463 118853.0
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recetox
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diff changeset
1819 134.04034 93930.0
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recetox
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diff changeset
1820 138.011 2207225.0
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recetox
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diff changeset
1821 138.99483 184424.0
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recetox
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diff changeset
1822 139.00627 992155.0
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recetox
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diff changeset
1823 144.03229 102927.0
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recetox
parents:
diff changeset
1824 145.04005 956703.0
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recetox
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diff changeset
1825 150.03526 1178492.0
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recetox
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diff changeset
1826 151.00616 106379.0
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recetox
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diff changeset
1827 154.04019 85122.0
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recetox
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diff changeset
1828 157.04028 88434.0
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recetox
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diff changeset
1829 159.036 96008.0
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recetox
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diff changeset
1830 160.02722 141264.0
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recetox
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diff changeset
1831 160.04352 103289.0
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recetox
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diff changeset
1832 161.03488 323066.0
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recetox
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diff changeset
1833 162.03548 140596.0
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recetox
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diff changeset
1834 162.04268 203634.0
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recetox
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diff changeset
1835 162.0554 114359.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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diff changeset
1836 163.00633 194952.0
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recetox
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diff changeset
1837 163.05046 168483.0
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recetox
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diff changeset
1838 164.03441 768408.0
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recetox
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diff changeset
1839 168.00159 464518.0
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recetox
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diff changeset
1840 170.03549 190735.0
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recetox
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diff changeset
1841 175.03069 390492.0
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recetox
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diff changeset
1842 176.0387 156295.0
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recetox
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diff changeset
1843 178.02998 1064297.0
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recetox
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diff changeset
1844 179.00104 397625.0
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recetox
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diff changeset
1845 183.99632 171687.0
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recetox
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diff changeset
1846 188.03847 7591765.0
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recetox
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diff changeset
1847 188.05785 92062.0
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recetox
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diff changeset
1848 189.04591 91704.0
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recetox
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diff changeset
1849 190.04181 129380.0
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recetox
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diff changeset
1850 191.02574 180590.0
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recetox
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diff changeset
1851 202.04166 121581.0
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recetox
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diff changeset
1852 205.04123 347646.0
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recetox
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diff changeset
1853 205.06093 241613.0
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recetox
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diff changeset
1854 214.00674 231209.0
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recetox
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diff changeset
1855 214.0412 97985.0
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recetox
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diff changeset
1856 216.05721 78878.0
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recetox
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diff changeset
1857 218.03612 98376.0
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recetox
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1858 223.00748 102872.0
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recetox
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diff changeset
1859 223.9912 115573.0
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recetox
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1860 225.05933 90781.0
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recetox
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diff changeset
1861 228.04449 112509.0
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recetox
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1862 229.02827 136264.0
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recetox
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diff changeset
1863 230.03622 724472.0
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recetox
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1864 240.04454 142077.0
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recetox
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1865 241.05283 128789.0
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recetox
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1866 244.05261 88750.0
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recetox
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1867 246.0312 274116.0
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recetox
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1868 251.06181 83031.0
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recetox
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1869 252.06947 77596.0
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recetox
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1870 255.03178 103007.0
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recetox
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1871 257.04721 91609.0
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recetox
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1872 266.01273 226670.0
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recetox
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1873 274.06223 117152.0
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recetox
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1874 277.06509 115503.0
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recetox
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1875 278.07285 221625.0
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recetox
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1876 279.05734 137186.0
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recetox
parents:
diff changeset
1877 280.06467 243149.0
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recetox
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1878 304.0531 127719.0
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recetox
parents:
diff changeset
1879 306.0679 3047910.0
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recetox
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diff changeset
1880 313.04251 87383.0
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recetox
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diff changeset
1881 315.03339 303129.0
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recetox
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diff changeset
1882 318.06851 266951.0
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recetox
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1883 331.0636 304000.0
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recetox
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1884 340.02972 444209.0
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recetox
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1885 342.04449 118004.0
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recetox
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1886 367.03973 216560.0
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recetox
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diff changeset
1887 383.03424 104628.0
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recetox
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diff changeset
1888
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recetox
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diff changeset
1889 NAME: Flutolanil
26
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recetox
parents: 25
diff changeset
1890 IONMODE: positive
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recetox
parents:
diff changeset
1891 FORMULA: C17H16NO2F3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1892 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1893 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1894 RETENTIONTIME: 6.193638
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1895 PRECURSORMZ: 324.1214
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1896 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1897 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1898 NUM PEAKS: 12
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1899 111.04436 4020810.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1900 121.03985 3392917.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1901 130.02905 2402830.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1902 145.02599 877135.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1903 166.06538 168609.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1904 173.02094 3306207.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1905 194.0601 203214.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1906 214.06641 383897.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1907 222.05511 217155.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1908 242.05533 161728.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1909 242.06139 15929322.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1910 262.06796 878870.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1911
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1912 NAME: Furalaxyl
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1913 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1914 FORMULA: C17H19NO4
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1915 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1916 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1917 RETENTIONTIME: 6.193638
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1918 PRECURSORMZ: 302.1392
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1919 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1920 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1921 NUM PEAKS: 1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1922 95.01299 22120298.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1923
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1924 NAME: Imazalil
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1925 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1926 FORMULA: C14H14N2OCl2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1927 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1928 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1929 RETENTIONTIME: 3.913752
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1930 PRECURSORMZ: 297.0566
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1931 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1932 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1933 NUM PEAKS: 17
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1934 102.04659 83349.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1935 109.0761 370634.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1936 122.99966 169161.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1937 129.07021 173674.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1938 137.01562 175055.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1939 138.02319 151710.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1940 141.0703 676682.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1941 149.01559 103927.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1942 150.02344 201572.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1943 158.97626 8128112.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1944 164.03893 173925.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1945 172.99223 1736974.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1946 175.03131 122074.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1947 176.0387 901695.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1948 186.97179 139839.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1949 200.98682 142186.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1950 255.00883 411510.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1951
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1952 NAME: Imidacloprid
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
1953 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1954 FORMULA: C9H10N5O2Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1955 INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1956 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1957 RETENTIONTIME: 3.079668
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1958 PRECURSORMZ: 256.0602
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1959 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1960 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1961 NUM PEAKS: 36
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1962 99.05553 45726.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1963 105.04505 49039.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1964 106.06546 54345.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1965 107.06065 64812.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1966 113.00283 42520.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1967 119.04804 44604.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1968 119.06059 69901.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1969 120.05593 48869.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1970 126.01085 269914.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1971 127.01869 53555.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1972 128.02625 263416.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1973 131.06062 65155.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1974 132.05562 39478.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1975 133.06364 158210.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1976 133.076 126641.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1977 134.07159 138270.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1978 141.02173 133666.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1979 146.05891 66316.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1980 146.0717 317182.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1981 147.06651 418911.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1982 148.08702 165957.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1983 158.07153 211685.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1984 159.06667 39062.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1985 159.07906 265140.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1986 166.01717 43422.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1987 167.03738 137027.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1988 173.08266 507123.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1989 174.09048 481291.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1990 175.09782 2784924.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1991 180.03256 49532.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1992 181.02791 160573.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1993 191.09306 100802.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1994 194.04849 73037.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1995 208.05171 91411.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1996 209.05724 1316587.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1997 209.05885 3531093.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
1998
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
1999 NAME: Mandipropamid
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2000 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2001 FORMULA: C23H22NO4Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2002 INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2003 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2004 RETENTIONTIME: 6.964275
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2005 PRECURSORMZ: 412.1314
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2006 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2007 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2008 NUM PEAKS: 5
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2009 204.10207 530532.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2010 328.11053 16472820.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2011 356.10495 7175862.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2012 412.04471 215694.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2013 412.13226 2828841.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2014
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2015 NAME: Mepanipyrim
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2016 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2017 FORMULA: C14H13N3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2018 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2019 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2020 RETENTIONTIME: 6.936112
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2021 PRECURSORMZ: 224.1185
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2022 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2023 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2024 NUM PEAKS: 102
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2025 89.03882 517274.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2026 90.03403 2492239.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2027 91.04182 279822.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2028 91.05441 689902.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2029 92.0498 1156467.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2030 93.0575 1581720.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2031 94.04169 907699.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2032 94.06544 4247548.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2033 95.04928 7648441.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2034 96.04461 836099.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2035 104.04984 9863130.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2036 105.04505 4799141.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2037 105.05748 280682.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2038 106.05285 481449.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2039 106.06546 21345988.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2040 107.06065 1636304.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2041 107.07314 792818.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2042 115.05464 3041902.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2043 116.0497 1214108.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2044 117.0574 623912.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2045 118.05279 352181.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2046 118.06553 2089902.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2047 119.06059 6016274.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2048 121.07632 4716914.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2049 122.06017 546355.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2050 124.07606 570495.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2051 128.04958 351035.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2052 128.06239 268794.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2053 129.04503 342815.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2054 129.05762 223642.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2055 129.07021 809903.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2056 130.04021 505143.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2057 130.05293 226615.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2058 130.06528 631733.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2059 131.06062 6745162.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2060 132.06825 1922003.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2061 139.05466 759207.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2062 139.08679 888214.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2063 140.0497 2660486.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2064 141.05769 432867.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2065 142.06525 4535240.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2066 143.06068 6551342.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2067 143.07307 827696.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2068 146.06033 239932.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2069 146.0717 582762.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2070 147.07945 1981982.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2071 149.07127 472905.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2072 152.06248 907036.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2073 153.06992 747588.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2074 154.06532 634466.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2075 155.06065 477098.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2076 156.06825 343240.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2077 156.08081 938982.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2078 157.0762 689823.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2079 157.08888 215289.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2080 158.08434 241364.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2081 159.09198 967686.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2082 160.07613 1334605.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2083 165.05745 274138.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2084 166.06538 1659086.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2085 167.06058 783829.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2086 167.07332 1978108.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2087 168.06824 5290008.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2088 168.08109 220063.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2089 169.06438 286507.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2090 169.07619 592750.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2091 170.0968 225887.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2092 178.06569 490619.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2093 179.06082 272597.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2094 179.07304 1573880.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2095 180.08119 4503916.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2096 181.07629 4276790.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2097 181.08871 558180.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2098 182.08427 8178091.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2099 182.09682 299282.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2100 183.07944 1118528.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2101 183.09206 3652070.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2102 184.08746 3084619.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2103 184.09952 366883.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2104 185.0714 378043.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2105 190.06572 671329.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2106 191.06046 256444.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2107 191.07323 287427.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2108 192.06876 5238670.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2109 193.07642 340761.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2110 194.0717 335171.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2111 194.08405 455850.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2112 195.09225 1664615.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2113 196.0995 1003846.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2114 197.09528 319437.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2115 197.10789 734438.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2116 205.07669 7605397.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2117 206.08452 12079029.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2118 207.0798 627312.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2119 207.0918 5892684.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2120 208.08714 6327165.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2121 208.09923 895713.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2122 209.09537 7619410.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2123 221.09558 532629.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2124 222.10307 5281894.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2125 223.11121 2054946.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2126 224.119 13923746.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2127
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2128 NAME: Dinotefuran
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2129 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2130 FORMULA: C7H14N4O3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2131 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2132 SMILES: CN=C(NN(=O)=O)NCC1COCC1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2133 RETENTIONTIME: 1.502809
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2134 PRECURSORMZ: 203.1141
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2135 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2136 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2137 NUM PEAKS: 13
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2138 87.07939 212770.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2139 100.0872 147065.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2140 101.09495 14292.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2141 112.08705 103076.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2142 113.09509 522233.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2143 114.10273 536607.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2144 127.11057 50518.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2145 128.11842 69200.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2146 129.08989 1106553.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2147 129.12611 128089.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2148 157.12112 345152.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2149 173.11627 46987.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2150 203.11415 399504.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2151
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2152 NAME: Metaflumizone
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2153 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2154 FORMULA: C24H16N4O2F6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2155 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2156 SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2157 RETENTIONTIME: 7.19479
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2158 PRECURSORMZ: 507.1251
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2159 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2160 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2161 NUM PEAKS: 33
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2162 89.03882 112603.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2163 92.0498 159120.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2164 93.0575 96261.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2165 110.06045 137716.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2166 116.0497 2188022.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2167 128.04958 82526.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2168 159.04192 72170.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2169 171.04201 111513.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2170 174.05289 67561.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2171 176.03242 127986.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2172 177.04025 145377.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2173 178.04784 4081576.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2174 190.065 44917.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2175 191.07323 105042.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2176 204.02695 55744.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2177 218.08452 1276107.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2178 219.09236 53088.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2179 220.05638 42611.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2180 221.05324 329863.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2181 233.05731 59799.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2182 238.06659 64784.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2183 240.06252 447032.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2184 245.07082 222043.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2185 247.06392 273902.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2186 247.06705 1414469.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2187 260.0687 348712.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2188 267.07318 2569566.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2189 273.06406 84541.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2190 273.07617 78440.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2191 286.07156 143270.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2192 287.07932 2154516.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2193 288.0871 575359.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2194 330.08609 207585.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2195
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2196 NAME: Metalaxyl
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2197 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2198 FORMULA: C15H21NO4
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2199 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2200 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2201 RETENTIONTIME: 5.550616
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2202 PRECURSORMZ: 280.1547
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2203 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2204 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2205 NUM PEAKS: 24
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2206 91.05441 81742.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2207 105.06991 446715.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2208 117.0574 85397.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2209 118.06519 181419.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2210 119.0857 203031.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2211 120.081 86040.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2212 121.08883 168662.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2213 130.06528 459915.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2214 131.0731 294735.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2215 132.08089 1629425.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2216 133.08878 1053467.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2217 134.09659 2186175.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2218 144.08099 390383.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2219 145.08881 2412390.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2220 146.09682 729220.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2221 147.10434 123350.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2222 148.11217 2255058.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2223 150.09151 223495.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2224 158.0966 105904.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2225 160.11201 8036024.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2226 162.12798 1800051.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2227 164.10716 139534.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2228 192.13879 614235.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2229 220.13348 136200.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2230
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2231 NAME: Myclobutanil
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2232 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2233 FORMULA: C15H17N4Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2234 INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2235 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2236 RETENTIONTIME: 6.259462
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2237 PRECURSORMZ: 289.1221
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2238 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2239 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2240 NUM PEAKS: 18
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2241 89.03882 46919.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2242 98.99973 29039.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2243 115.05431 84807.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2244 116.06212 93918.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2245 125.01308 47666.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2246 125.01533 2894088.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2247 128.04958 45144.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2248 130.06528 66651.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2249 137.01562 42490.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2250 149.01559 47429.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2251 150.0106 90969.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2252 151.03107 531808.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2253 153.06992 32172.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2254 164.02652 222253.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2255 166.04185 38601.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2256 168.09337 31175.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2257 175.03131 41390.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2258 178.04208 93247.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2259
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2260 NAME: Oxadixyl
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2261 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2262 FORMULA: C14H18N2O4
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2263 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2264 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2265 RETENTIONTIME: 4.402048
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2266 PRECURSORMZ: 279.1344
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2267 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2268 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2269 NUM PEAKS: 7
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2270 102.05517 448694.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2271 132.08089 139055.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2272 133.08878 111093.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2273 160.07613 49235.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2274 192.10234 94587.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2275 219.11325 4470994.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2276 279.13367 216370.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2277
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2278 NAME: Prochloraz
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2279 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2280 FORMULA: C15H16N3O2Cl3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2281 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2282 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2283 RETENTIONTIME: 7.089308
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2284 PRECURSORMZ: 376.0388
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2285 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2286 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2287 NUM PEAKS: 3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2288 265.95453 2776909.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2289 308.00125 53942956.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2290 376.03964 3704219.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2291
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2292 NAME: Prometon_1
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2293 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2294 FORMULA: C10H19N5O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2295 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2296 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2297 RETENTIONTIME: 3.185351
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2298 PRECURSORMZ: 226.1667
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2299 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2300 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2301 NUM PEAKS: 16
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2302 85.05116 254026.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2303 85.07622 1248785.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2304 86.03511 7693232.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2305 96.05572 2045746.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2306 97.03974 2776563.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2307 99.06665 1175450.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2308 100.05066 9824308.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2309 110.04619 496522.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2310 110.0716 223643.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2311 114.06643 4195590.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2312 128.08185 3094754.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2313 138.07761 783556.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2314 142.07253 19868644.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2315 168.0881 278497.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2316 170.10394 12296676.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2317 184.11964 1858746.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2318
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2319 NAME: Prometon_2
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2320 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2321 FORMULA: C10H19N5O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2322 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2323 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2324 RETENTIONTIME: 3.288845
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2325 PRECURSORMZ: 226.1663
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2326 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2327 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2328 NUM PEAKS: 22
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2329 85.05116 203704.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2330 85.07622 1795800.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2331 86.03511 4360152.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2332 96.05572 3992152.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2333 97.03974 3296917.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2334 99.06665 489124.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2335 100.05066 11922340.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2336 110.04619 311190.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2337 110.0716 143123.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2338 113.0825 152844.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2339 114.06643 5615716.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2340 125.0461 170765.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2341 127.09787 169642.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2342 128.08185 4145137.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2343 129.0112 167032.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2344 138.07761 953215.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2345 142.07253 8482599.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2346 153.07755 208846.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2347 168.0881 343548.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2348 170.10394 12923365.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2349 184.11964 137608.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2350 226.16615 243943.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2351
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2352 NAME: Pymetrozine
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2353 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2354 FORMULA: C10H11N5O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2355 INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2356 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2357 RETENTIONTIME: 1.373368
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2358 PRECURSORMZ: 218.1044
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2359 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2360 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2361 NUM PEAKS: 2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2362 96.04461 383408.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2363 105.04506 15166273.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2364
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2365 NAME: Pyracarbolid
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2366 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2367 FORMULA: C13H15NO2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2368 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2369 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2370 RETENTIONTIME: 4.72542
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2371 PRECURSORMZ: 218.1182
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2372 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2373 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2374 NUM PEAKS: 8
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2375 92.04956 222486.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2376 95.04928 559755.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2377 97.02871 2882447.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2378 97.06489 514552.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2379 105.04477 279492.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2380 107.04936 2653095.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2381 115.03907 949155.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2382 125.05998 14590636.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2383
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2384 NAME: Pyrimethanil
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2385 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2386 FORMULA: C12H13N3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2387 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2388 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2389 RETENTIONTIME: 5.598423
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2390 PRECURSORMZ: 200.1186
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2391 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2392 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2393 NUM PEAKS: 43
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2394 91.05441 269141.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2395 92.0498 1006183.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2396 93.0575 798806.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2397 95.04928 864623.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2398 105.04505 538940.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2399 107.06065 6806452.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2400 115.05464 651194.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2401 116.0497 189558.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2402 117.0574 297627.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2403 118.05279 470418.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2404 118.06519 941436.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2405 119.06059 1862863.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2406 125.07124 2658422.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2407 129.07021 373721.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2408 131.06062 510426.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2409 132.08089 163131.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2410 139.05466 180641.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2411 140.0497 332716.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2412 141.05769 348146.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2413 142.06525 1271766.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2414 143.06068 2584610.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2415 143.07307 643411.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2416 154.06532 150404.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2417 155.06065 150810.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2418 156.06825 358067.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2419 156.08081 843618.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2420 158.08434 235445.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2421 158.0966 250403.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2422 159.09198 1057014.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2423 166.06538 692025.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2424 167.07332 885398.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2425 168.06824 6869380.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2426 173.10771 334158.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2427 173.50755 193551.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2428 181.07629 2021052.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2429 182.08163 471666.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2430 182.08427 7602030.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2431 183.09206 8147444.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2432 184.08679 232595.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2433 185.09505 609372.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2434 198.10313 499158.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2435 199.11044 154902.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2436 200.11862 13352280.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2437
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2438 NAME: Pyriproxyfen
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2439 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2440 FORMULA: C20H19NO3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2441 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2442 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2443 RETENTIONTIME: 7.483148
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2444 PRECURSORMZ: 322.1441
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2445 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2446 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2447 NUM PEAKS: 21
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2448 91.05465 1995486.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2449 95.04953 2794273.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2450 96.04461 57722984.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2451 105.04505 1487815.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2452 105.0702 2138528.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2453 115.05464 2166874.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2454 119.04944 13154060.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2455 128.06239 2789226.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2456 129.07021 18069414.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2457 133.06531 2250340.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2458 134.07285 5007071.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2459 141.07028 4802710.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2460 153.07043 578116.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2461 155.06065 601649.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2462 157.06509 3489445.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2463 170.07298 834102.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2464 181.06517 682957.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2465 185.05991 13867037.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2466 186.06801 602621.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2467 194.07315 653455.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2468 199.07576 804230.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2469
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2470 NAME: Mepronil
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2471 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2472 FORMULA: C17H19NO2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2473 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2474 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2475 RETENTIONTIME: 6.63015
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2476 PRECURSORMZ: 270.1492
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2477 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2478 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2479 NUM PEAKS: 8
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2480 91.05465 4818532.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2481 107.04936 268915.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2482 108.0449 232011.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2483 109.0651 1528311.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2484 111.04436 177960.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2485 119.04979 16405699.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2486 119.0592 353581.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2487 136.03949 166339.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2488
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2489 NAME: Spiroxamine_2
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2490 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2491 FORMULA: C18H35NO2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2492 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2493 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2494 RETENTIONTIME: 4.628222
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2495 PRECURSORMZ: 298.2747
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2496 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2497 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2498 NUM PEAKS: 4
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2499 100.11219 10585697.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2500 102.09142 415934.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2501 126.12786 286929.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2502 144.13857 10367585.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2503
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2504 NAME: Tebufenpyrad
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2505 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2506 FORMULA: C18H24N3OCl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2507 INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2508 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2509 RETENTIONTIME: 7.223254
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2510 PRECURSORMZ: 334.1692
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2511 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2512 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2513 NUM PEAKS: 17
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2514 90.01088 682936.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2515 91.05441 694638.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2516 105.0702 2926113.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2517 107.08593 482744.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2518 117.02172 17275010.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2519 117.06997 1213127.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2520 119.0857 4335492.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2521 130.02946 271510.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2522 131.08559 179894.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2523 132.09351 4494128.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2524 145.05318 15327344.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2525 145.10149 224176.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2526 147.11679 8812113.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2527 171.03239 1499108.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2528 188.05853 456215.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2529 200.05861 396435.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2530 334.16821 933979.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2531
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2532 NAME: Terbumeton_1
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2533 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2534 FORMULA: C10H19N5O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2535 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2536 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2537 RETENTIONTIME: 3.185351
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2538 PRECURSORMZ: 226.1667
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2539 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2540 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2541 NUM PEAKS: 16
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2542 85.05116 254026.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2543 85.07622 1248785.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2544 86.03511 7693232.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2545 96.05572 2045746.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2546 97.03974 2776563.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2547 99.06665 1175450.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2548 100.05066 9824308.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2549 110.04619 496522.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2550 110.0716 223643.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2551 114.06643 4195590.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2552 128.08185 3094754.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2553 138.07761 783556.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2554 142.07253 19868644.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2555 168.0881 278497.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2556 170.10394 12296676.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2557 184.11964 1858746.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2558
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2559 NAME: Terbumeton_2
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2560 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2561 FORMULA: C10H19N5O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2562 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2563 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2564 RETENTIONTIME: 3.288845
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2565 PRECURSORMZ: 226.1663
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2566 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2567 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2568 NUM PEAKS: 22
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2569 85.05116 203704.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2570 85.07622 1795800.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2571 86.03511 4360152.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2572 96.05572 3992152.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2573 97.03974 3296917.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2574 99.06665 489124.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2575 100.05066 11922340.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2576 110.04619 311190.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2577 110.0716 143123.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2578 113.0825 152844.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2579 114.06643 5615716.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2580 125.0461 170765.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2581 127.09787 169642.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2582 128.08185 4145137.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2583 129.0112 167032.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2584 138.07761 953215.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2585 142.07253 8482599.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2586 153.07755 208846.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2587 168.0881 343548.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2588 170.10394 12923365.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2589 184.11964 137608.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2590 226.16615 243943.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2591
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2592 NAME: Triadimefon
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2593 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2594 FORMULA: C14H16N3O2Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2595 INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2596 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2597 RETENTIONTIME: 6.495691
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2598 PRECURSORMZ: 294.101
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2599 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2600 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2601 NUM PEAKS: 34
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2602 91.05441 220380.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2603 93.03366 110759.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2604 94.04145 226678.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2605 95.04928 293143.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2606 98.99973 2161492.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2607 103.03109 47635.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2608 105.04505 158971.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2609 107.04936 77343.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2610 109.0651 56624.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2611 110.03504 91263.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2612 110.99978 78358.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2613 111.04436 239293.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2614 113.0154 1133437.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2615 119.04944 129126.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2616 119.06059 60561.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2617 120.05734 170448.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2618 121.03985 123630.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2619 125.01533 88037.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2620 126.99488 4331208.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2621 127.03099 234800.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2622 129.01041 2984985.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2623 133.10155 53571.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2624 137.01562 52817.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2625 139.00583 1903109.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2626 141.0105 4051184.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2627 146.07265 75724.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2628 147.08089 154110.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2629 155.02592 1609516.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2630 159.02092 270169.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2631 161.09631 105167.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2632 173.50877 58953.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2633 175.07544 124355.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2634 190.09877 46793.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2635 197.073 124633.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2636
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2637 NAME: Trifloxystrobin
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2638 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2639 FORMULA: C20H19N2O4F3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2640 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2641 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2642 RETENTIONTIME: 7.117416
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2643 PRECURSORMZ: 409.1378
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2644 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2645 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2646 NUM PEAKS: 20
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2647 89.03905 311273.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2648 91.05465 552137.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2649 105.07049 281496.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2650 116.05004 3644672.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2651 117.05774 1059431.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2652 118.06553 996646.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2653 119.04944 261371.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2654 130.06567 752094.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2655 131.07352 3968814.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2656 132.04504 549533.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2657 132.08128 1313192.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2658 134.06033 476020.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2659 145.02644 9201794.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2660 146.06033 1786913.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2661 147.06844 435652.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2662 161.0475 625467.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2663 163.03706 449951.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2664 173.03255 3885334.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2665 186.05302 16153518.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2666 206.08214 362046.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2667
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2668 NAME: Zoxamide
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2669 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2670 FORMULA: C14H16Cl3NO2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2671 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2672 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2673 RETENTIONTIME: 7.042906
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2674 PRECURSORMZ: 336.0327
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2675 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2676 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2677 NUM PEAKS: 7
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2678 122.99966 189624.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2679 158.97681 2350836.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2680 160.99211 84080.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2681 176.98717 132424.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2682 186.97179 7551578.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2683 186.98138 1310863.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2684 203.99802 105210.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2685
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2686 NAME: Quinoxyfen
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2687 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2688 FORMULA: C15H8NOCl2F
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2689 INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2690 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2691 RETENTIONTIME: 7.693292
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2692 PRECURSORMZ: 308.0046
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2693 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2694 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2695 NUM PEAKS: 28
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2696 113.04024 951160.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2697 123.00003 519051.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2698 123.03591 2234640.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2699 133.05254 505534.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2700 150.01109 1173838.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2701 162.01112 4388227.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2702 168.02145 1536952.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2703 178.01723 957090.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2704 183.97221 586345.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2705 184.97952 1042789.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2706 196.98022 34758736.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2707 209.06372 991608.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2708 210.0717 743797.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2709 212.97452 543051.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2710 213.98238 16892596.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2711 217.02182 350576.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2712 219.02536 368183.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2713 225.03487 908834.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2714 237.05934 2476225.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2715 238.06659 390133.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2716 244.03317 3467599.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2717 245.04095 5069296.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2718 253.02917 653474.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2719 254.03786 417640.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2720 272.02798 14312807.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2721 280.00934 1380984.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2722 287.99789 1053238.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2723 308.00415 16622164.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2724
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2725 NAME: Rotenone
26
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recetox
parents: 25
diff changeset
2726 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2727 FORMULA: C23H22O6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2728 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2729 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2730 RETENTIONTIME: 7.674882
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2731 PRECURSORMZ: 395.1498
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2732 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2733 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2734 NUM PEAKS: 118
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2735 91.05441 20240.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2736 94.04169 8976.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2737 95.04953 15733.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2738 96.05724 5644.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2739 103.05439 9409.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2740 105.04505 12948.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2741 105.0702 18947.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2742 107.04936 14407.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2743 108.05726 28276.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2744 109.0651 27746.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2745 115.05464 7748.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2746 118.04178 6690.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2747 119.04944 11358.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2748 119.0857 16350.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2749 121.06523 31422.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2750 122.03665 11422.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2751 123.04434 5563.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2752 124.05232 66924.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2753 125.05998 10770.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2754 128.06239 12472.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2755 129.07021 21798.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2756 131.04935 9618.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2757 132.05725 6374.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2758 133.02864 9569.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2759 133.06488 59218.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2760 135.04427 48791.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2761 135.08092 12734.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2762 136.05228 31669.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2763 137.05997 22461.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2764 139.07579 190263.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2765 141.07028 6275.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2766 142.07797 14608.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2767 143.08594 13615.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2768 144.05733 5067.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2769 145.0649 8486.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2770 147.04451 61525.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2771 147.08089 94625.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2772 148.0522 39063.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2773 149.02341 19610.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2774 149.06003 21143.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2775 150.06783 16274.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2776 151.03905 10391.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2777 151.07541 203001.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2778 152.04688 7942.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2779 152.06248 13044.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2780 153.05467 9160.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2781 155.0705 50109.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2782 155.08604 5247.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2783 157.06509 11481.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2784 157.10156 7250.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2785 159.0446 58047.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2786 160.05222 12860.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2787 161.02338 80194.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2788 161.0601 108267.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2789 161.09631 10911.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2790 162.0676 99660.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2791 163.03929 24087.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2792 163.07561 12092.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2793 164.04738 8000.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2794 165.05518 11042.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2795 165.06599 31937.0
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recetox
parents:
diff changeset
2796 165.09103 67666.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2797 167.03391 16070.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2798 167.07042 68033.0
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recetox
parents:
diff changeset
2799 167.08607 14650.0
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recetox
parents:
diff changeset
2800 169.06497 20549.0
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recetox
parents:
diff changeset
2801 170.07298 47466.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2802 171.0444 8000.0
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recetox
parents:
diff changeset
2803 171.08104 35499.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2804 173.06004 17137.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2805 174.06767 6932.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2806 175.03938 17059.0
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recetox
parents:
diff changeset
2807 175.07544 21766.0
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recetox
parents:
diff changeset
2808 176.04684 21189.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2809 177.05479 232262.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2810 178.05867 5911.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2811 178.0625 25475.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2812 179.07047 162479.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2813 181.04948 12121.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2814 183.08076 4979.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2815 185.05991 48654.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2816 185.09641 26209.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2817 187.03905 10827.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2818 188.04747 5292.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2819 189.05499 13091.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2820 189.09126 53174.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2821 191.07039 460509.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2822 192.07661 134602.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2823 192.07805 420800.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2824 193.04977 5384.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2825 193.0865 52606.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2826 195.08057 343831.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2827 197.05963 10859.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2828 198.06796 244073.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2829 199.07576 11375.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2830 201.09085 5454.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2831 203.07065 271508.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2832 205.0499 11121.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2833 211.07547 11767.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2834 213.05545 8031.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2835 213.09134 496635.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2836 219.06538 18652.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2837 220.07301 15899.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2838 223.07542 20667.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2839 226.06303 9493.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2840 229.08595 8069.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2841 241.08595 34858.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2842 309.07611 9652.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2843 319.09708 7916.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2844 321.11215 19786.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2845 331.09756 10399.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2846 333.11328 6140.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2847 334.08463 6723.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2848 335.12769 6532.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2849 337.1073 11225.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2850 347.091 7782.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2851 349.10764 9303.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2852 377.13797 5836.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2853
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2854 NAME: Secbumeton_1
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2855 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2856 FORMULA: C10H19N5O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2857 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2858 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2859 RETENTIONTIME: 3.185351
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2860 PRECURSORMZ: 226.1667
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2861 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2862 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2863 NUM PEAKS: 16
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2864 85.05116 254026.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2865 85.07622 1248785.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2866 86.03511 7693232.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2867 96.05572 2045746.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2868 97.03974 2776563.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2869 99.06665 1175450.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2870 100.05066 9824308.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2871 110.04619 496522.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2872 110.0716 223643.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2873 114.06643 4195590.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2874 128.08185 3094754.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2875 138.07761 783556.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2876 142.07253 19868644.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2877 168.0881 278497.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2878 170.10394 12296676.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2879 184.11964 1858746.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2880
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2881 NAME: Secbumeton_2
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2882 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2883 FORMULA: C10H19N5O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2884 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2885 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2886 RETENTIONTIME: 3.288845
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2887 PRECURSORMZ: 226.1663
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2888 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2889 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2890 NUM PEAKS: 22
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2891 85.05116 203704.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2892 85.07622 1795800.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2893 86.03511 4360152.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2894 96.05572 3992152.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2895 97.03974 3296917.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2896 99.06665 489124.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2897 100.05066 11922340.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2898 110.04619 311190.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2899 110.0716 143123.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2900 113.0825 152844.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2901 114.06643 5615716.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2902 125.0461 170765.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2903 127.09787 169642.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2904 128.08185 4145137.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2905 129.0112 167032.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2906 138.07761 953215.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2907 142.07253 8482599.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2908 153.07755 208846.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2909 168.0881 343548.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2910 170.10394 12923365.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2911 184.11964 137608.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2912 226.16615 243943.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2913
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2914 NAME: Spiroxamine_1
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2915 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2916 FORMULA: C18H35NO2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2917 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2918 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2919 RETENTIONTIME: 4.508498
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2920 PRECURSORMZ: 298.2746
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2921 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2922 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2923 NUM PEAKS: 4
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2924 100.11219 3396827.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2925 102.09142 137060.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2926 126.12786 85740.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2927 144.13857 3215019.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2928
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2929 NAME: Acibenzolar-S-methyl
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2930 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2931 FORMULA: C8H6N2OS2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2932 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2933 SMILES: CSC(=O)c1cccc2c1snn2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2934 RETENTIONTIME: 7.209623
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2935 PRECURSORMZ: 210.9997
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2936 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2937 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2938 NUM PEAKS: 19
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2939 90.96726 85952.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2940 91.05441 657143.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2941 95.04928 118440.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2942 96.00319 401311.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2943 104.02592 176500.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2944 105.04505 89136.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2945 106.99528 418903.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2946 108.00302 780675.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2947 109.0107 470651.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2948 111.02646 108320.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2949 121.01091 958564.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2950 122.01855 285730.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2951 134.99037 663158.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2952 135.99904 120240.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2953 136.00926 5947453.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2954 139.97499 2000969.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2955 152.98305 216362.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2956 167.97003 464522.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2957 210.99977 327401.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2958
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
2959 NAME: Bupirimate
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
2960 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2961 FORMULA: C13H24N4O3S
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2962 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2963 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2964 RETENTIONTIME: 6.076324
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2965 PRECURSORMZ: 317.1649
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2966 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2967 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2968 NUM PEAKS: 55
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2969 86.07153 235598.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2970 93.07003 108137.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2971 95.06072 255743.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2972 95.08585 244503.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2973 96.04461 1438629.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2974 96.08099 127976.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2975 97.03999 368735.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2976 98.06032 1406789.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2977 107.07314 137145.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2978 108.01175 7604676.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2979 109.0761 227922.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2980 110.06014 169356.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2981 110.0716 162792.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2982 110.09671 354193.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2983 120.081 147452.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2984 122.07138 411681.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2985 122.09673 123475.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2986 123.05569 195728.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2987 123.09197 115035.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2988 124.06344 181991.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2989 136.0872 149699.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2990 137.05867 120788.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2991 137.09485 160672.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2992 138.06628 1098460.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2993 138.09154 233604.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2994 138.10286 398553.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2995 139.07446 1057776.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2996 139.12334 148466.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2997 140.10709 5071826.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2998 148.08701 244501.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
2999 150.10286 2737236.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3000 151.07442 131788.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3001 151.11079 210989.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3002 151.12326 149447.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3003 152.08211 600122.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3004 164.08234 442472.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3005 165.08989 1444691.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3006 165.10242 2298446.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3007 166.09755 10809536.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3008 167.10577 1006139.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3009 179.12965 335810.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3010 180.11362 538952.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3011 180.14995 435438.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3012 182.12912 1149384.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3013 191.11787 124435.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3014 192.14951 246681.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3015 193.13402 1395706.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3016 194.12903 1925937.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3017 208.14435 1874942.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3018 209.17653 127377.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3019 210.15997 6891096.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3020 224.17574 413548.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3021 237.20732 1204267.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3022 262.08615 349666.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3023 272.10626 143082.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3024
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3025 NAME: Buprofezin
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3026 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3027 FORMULA: C16H23N3OS
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3028 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3029 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3030 RETENTIONTIME: 7.028851
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3031 PRECURSORMZ: 306.1638
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3032 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3033 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3034 NUM PEAKS: 7
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3035 86.06017 3955916.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3036 95.04928 722739.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3037 102.03746 765607.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3038 102.99629 1020337.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3039 106.06516 49438552.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3040 145.04333 786651.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3041 208.05412 1036458.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3042
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3043 NAME: Carboxin
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3044 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3045 FORMULA: C12H13NO2S
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3046 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3047 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3048 RETENTIONTIME: 5.514598
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3049 PRECURSORMZ: 236.0745
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3050 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3051 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3052 NUM PEAKS: 21
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3053 86.99005 83162.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3054 89.00569 35962.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3055 92.0498 113299.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3056 93.0575 2928372.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3057 94.06519 52720.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3058 95.04928 67153.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3059 99.02643 59993.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3060 104.04956 151593.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3061 105.04476 45581.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3062 115.02152 31967.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3063 120.04463 57401.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3064 124.02155 960327.0
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recetox
parents:
diff changeset
3065 128.04956 63924.0
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recetox
parents:
diff changeset
3066 132.04463 580531.0
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recetox
parents:
diff changeset
3067 138.03711 35055.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3068 143.01614 2499380.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3069 146.06033 163428.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3070 148.02174 69210.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3071 162.03714 126130.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3072 165.02444 140508.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3073 166.03207 97516.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3074
25
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recetox
parents: 6
diff changeset
3075 NAME: Clethodim_1
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recetox
parents: 25
diff changeset
3076 IONMODE: positive
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9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3077 FORMULA: C17H26NO3ClS
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3078 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3079 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3080 RETENTIONTIME: 6.687163
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3081 PRECURSORMZ: 360.1401
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3082 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3083 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3084 NUM PEAKS: 93
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3085 89.0422 26517.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3086 91.05441 49957.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3087 92.04956 6055.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3088 93.0575 11783.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3089 93.07003 33788.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3090 94.06519 21009.0
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recetox
parents:
diff changeset
3091 95.04928 65958.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3092 95.0856 11343.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3093 96.04461 77264.0
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recetox
parents:
diff changeset
3094 98.06032 83926.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3095 103.05439 27407.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3096 105.04505 6981.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3097 105.07019 30263.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3098 106.06516 86354.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3099 107.04936 34964.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3100 107.08563 8621.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3101 108.0446 28107.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3102 108.08108 167346.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3103 109.0651 32723.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3104 110.06014 31720.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3105 110.09671 12453.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3106 111.04435 12775.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3107 111.06791 6651.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3108 114.05498 7671.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3109 114.0916 11353.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3110 115.0543 6778.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3111 117.05739 8001.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3112 117.06997 20495.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3113 118.06519 20951.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3114 119.04944 18911.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3115 119.06059 9053.0
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recetox
parents:
diff changeset
3116 119.0857 23128.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3117 120.04463 7579.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3118 120.081 8457.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3119 121.06487 56724.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3120 122.06016 65198.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3121 122.09673 13384.0
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recetox
parents:
diff changeset
3122 123.04433 7289.0
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recetox
parents:
diff changeset
3123 124.03934 5264.0
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recetox
parents:
diff changeset
3124 124.07605 20748.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3125 127.02138 23658.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3126 128.06201 5671.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3127 129.07021 5839.0
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recetox
parents:
diff changeset
3128 131.0731 6698.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3129 131.08559 5362.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3130 132.08089 18560.0
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recetox
parents:
diff changeset
3131 133.06488 10377.0
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recetox
parents:
diff changeset
3132 133.10155 8105.0
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recetox
parents:
diff changeset
3133 134.06033 147188.0
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recetox
parents:
diff changeset
3134 134.09659 13221.0
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recetox
parents:
diff changeset
3135 135.08049 8346.0
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recetox
parents:
diff changeset
3136 136.03949 70010.0
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recetox
parents:
diff changeset
3137 136.07568 371565.0
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recetox
parents:
diff changeset
3138 136.11234 9112.0
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recetox
parents:
diff changeset
3139 137.05997 23108.0
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recetox
parents:
diff changeset
3140 138.05496 9422.0
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recetox
parents:
diff changeset
3141 138.09154 20890.0
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recetox
parents:
diff changeset
3142 144.08099 5145.0
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recetox
parents:
diff changeset
3143 145.0649 6292.0
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recetox
parents:
diff changeset
3144 146.06033 26112.0
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recetox
parents:
diff changeset
3145 146.09634 7672.0
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recetox
parents:
diff changeset
3146 147.04402 77322.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3147 147.08089 12959.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3148 148.0759 20412.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3149 149.04733 5916.0
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recetox
parents:
diff changeset
3150 149.06003 102646.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3151 150.05499 6525.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3152 150.09151 15556.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3153 150.12804 6161.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3154 152.07053 18217.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3155 158.04488 6800.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3156 160.07613 16467.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3157 160.11201 5212.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3158 161.0601 8950.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3159 161.09631 9597.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3160 162.0554 6952.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3161 162.0914 19731.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3162 163.06274 15231.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3163 164.07106 350022.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3164 164.10716 16374.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3165 166.08664 512799.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3166 166.12283 13211.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3167 167.09418 26398.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3168 173.50754 5344.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3169 178.08673 16500.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3170 178.12309 12987.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3171 180.08443 5978.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3172 180.10194 6844.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3173 190.1227 6425.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3174 192.10233 16067.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3175 206.11787 6696.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3176 212.11047 16431.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3177 240.10542 8682.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3178
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3179 NAME: Clethodim_2
26
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recetox
parents: 25
diff changeset
3180 IONMODE: positive
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9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3181 FORMULA: C17H26NO3ClS
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3182 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3183 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3184 RETENTIONTIME: 7.277172
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3185 PRECURSORMZ: 360.1401
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3186 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3187 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3188 NUM PEAKS: 68
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3189 89.0422 98238.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3190 91.05464 171745.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3191 93.05774 38046.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3192 93.07027 136004.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3193 94.06543 101832.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3194 95.04953 227900.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3195 95.08585 40869.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3196 96.04461 221541.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3197 98.06032 529705.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3198 103.05467 131256.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3199 105.07019 127685.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3200 106.06545 53082.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3201 107.04936 136788.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3202 107.08593 34588.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3203 108.0446 65341.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3204 108.08108 867554.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3205 109.0651 107578.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3206 110.06044 125419.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3207 111.04435 54097.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3208 111.06822 33474.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3209 114.0916 70953.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3210 117.07031 92684.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3211 118.06553 57896.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3212 119.04944 77592.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3213 119.0857 101869.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3214 120.081 44118.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3215 121.06523 314215.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3216 122.06016 283363.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3217 122.09673 58647.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3218 124.07605 110151.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3219 127.02138 108658.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3220 133.10155 43604.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3221 134.06033 82368.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3222 134.09659 80374.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3223 135.08092 42793.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3224 136.07613 1946515.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3225 136.11234 44348.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3226 137.05997 112159.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3227 138.05539 37327.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3228 138.09154 107538.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3229 146.06033 140672.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3230 146.09682 35123.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3231 147.04449 448482.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3232 147.06795 32058.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3233 147.08089 54066.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3234 148.0759 90038.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3235 149.06003 660024.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3236 150.09151 33706.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3237 152.07103 119001.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3238 161.0601 46725.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3239 161.09631 40686.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3240 162.09196 88271.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3241 163.06331 31458.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3242 164.07106 2144695.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3243 164.10716 97593.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3244 166.08664 3133889.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3245 166.12283 98337.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3246 167.09418 133413.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3247 177.07883 31343.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3248 178.12309 80524.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3249 179.09425 38320.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3250 180.10194 39682.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3251 190.1227 42958.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3252 192.10233 115116.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3253 206.11787 45529.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3254 208.13387 37258.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3255 212.11047 103531.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3256 240.10542 87328.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3257
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3258 NAME: Clothianidin
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3259 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3260 FORMULA: C6H8N5O2ClS
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3261 INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3262 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3263 RETENTIONTIME: 2.767634
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3264 PRECURSORMZ: 250.0162
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3265 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3266 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3267 NUM PEAKS: 12
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3268 113.01702 68898.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3269 131.96729 1556136.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3270 146.97801 24619.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3271 168.04659 701063.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3272 169.05435 2394222.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3273 172.98125 33776.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3274 174.9729 46060.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3275 203.01552 30320.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3276 204.02304 121736.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3277 206.01546 199604.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3278 220.01871 34828.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3279 250.01668 782407.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3280
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3281 NAME: Cyazofamid
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3282 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3283 FORMULA: C13H13N4O2ClS
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3284 INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3285 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3286 RETENTIONTIME: 6.824718
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3287 PRECURSORMZ: 325.0526
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3288 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3289 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3290 NUM PEAKS: 14
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3291 108.01175 7160721.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3292 216.03249 215458.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3293 217.0407 634975.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3294 218.0482 106134.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3295 225.11369 156877.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3296 226.12143 91884.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3297 233.06017 429313.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3298 251.07034 448093.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3299 251.10664 310661.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3300 261.09036 1553497.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3301 279.10236 522333.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3302 325.052 1817226.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3303 325.14325 121241.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3304 325.23611 85648.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3305
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3306 NAME: Ethiprole
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3307 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3308 FORMULA: C13H9N4OCl2F3S
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3309 INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3310 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3311 RETENTIONTIME: 5.828761
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3312 PRECURSORMZ: 396.991
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3313 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3314 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3315 NUM PEAKS: 11
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3316 212.94865 522963.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3317 227.9595 466048.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3318 240.95441 720208.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3319 254.9706 13822754.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3320 263.97287 158454.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3321 271.93167 238242.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3322 288.95517 162603.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3323 288.96835 478467.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3324 315.97946 548987.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3325 323.93817 233169.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3326 350.94952 1933706.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3327
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3328 NAME: Ethofumesate
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3329 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3330 FORMULA: C13H18O5S
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3331 INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3332 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3333 RETENTIONTIME: 6.01901
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3334 PRECURSORMZ: 287.0957
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3335 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3336 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3337 NUM PEAKS: 10
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3338 121.06523 2086509.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3339 149.09618 158152.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3340 161.0601 278315.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3341 162.0676 51729.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3342 163.07561 321436.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3343 179.07047 102226.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3344 241.05281 803837.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3345 259.06424 3450423.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3346 277.07498 105295.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3347 287.09497 1000737.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3348
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3349 NAME: Fenamidone
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3350 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3351 FORMULA: C17H17N3OS
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3352 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3353 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3354 RETENTIONTIME: 6.626915
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3355 PRECURSORMZ: 312.1172
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3356 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3357 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3358 NUM PEAKS: 23
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3359 92.0498 32114948.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3360 103.05439 9639649.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3361 104.04984 654872.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3362 118.05279 339058.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3363 120.081 4707760.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3364 124.07605 564026.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3365 133.06364 333596.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3366 133.07642 2035568.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3367 134.07159 10042268.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3368 150.02492 4123380.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3369 158.07153 1565433.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3370 161.07108 557286.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3371 165.04834 2679578.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3372 170.09679 350930.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3373 194.09637 1767185.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3374 195.09152 465030.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3375 206.08372 504328.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3376 207.06779 429040.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3377 211.12321 535099.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3378 219.09235 850480.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3379 221.0947 1138537.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3380 236.11884 5452674.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3381 237.04855 688489.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3382
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3383 NAME: Fipronil
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3384 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3385 FORMULA: C12H4N4OCl2F6S
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3386 INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3387 SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3388 RETENTIONTIME: 6.367518
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3389 PRECURSORMZ: 436.9474
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3390 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3391 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3392 NUM PEAKS: 44
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3393 85.96982 4313.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3394 113.00444 3712.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3395 113.98832 5133.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3396 139.99144 7362.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3397 212.94781 4882.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3398 221.00912 225249.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3399 227.95949 26131.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3400 228.96689 57334.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3401 229.97443 5477.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3402 238.95135 20431.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3403 239.95872 31698.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3404 240.95441 5173.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3405 246.00426 38514.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3406 246.98785 4361.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3407 249.00337 20177.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3408 252.98164 49955.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3409 253.96179 34002.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3410 254.96948 369569.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3411 255.97771 5120.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3412 256.92007 8581.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3413 257.96988 6310.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3414 258.00436 15884.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3415 262.96518 141114.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3416 263.94986 4319.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3417 264.95398 10810.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3418 265.00839 13074.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3419 266.97012 5374.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3420 270.00439 13928.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3421 270.92358 71148.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3422 277.9621 52537.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3423 280.97632 110429.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3424 281.98138 13157.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3425 284.00772 9139.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3426 285.01489 32296.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3427 287.96118 3855.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3428 289.97687 181252.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3429 305.97165 38958.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3430 314.97189 30271.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3431 315.97946 17897.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3432 319.98468 18911.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3433 332.98279 23894.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3434 341.94772 7327.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3435 350.94775 6206.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3436 367.95102 6446.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3437
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3438 NAME: Flufenacet
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3439 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3440 FORMULA: C14H13N3O2F4S
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3441 INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3442 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3443 RETENTIONTIME: 6.476889
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3444 PRECURSORMZ: 364.0744
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3445 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3446 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3447 NUM PEAKS: 5
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3448 124.05603 201655.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3449 152.0509 5487354.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3450 152.08713 528888.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3451 194.09782 19271964.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3452 364.07422 2107439.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3453
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3454 NAME: Hexythiazox
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3455 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3456 FORMULA: C17H21N2O2ClS
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3457 INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3458 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3459 RETENTIONTIME: 7.46046
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3460 PRECURSORMZ: 353.1096
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3461 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3462 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3463 NUM PEAKS: 18
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3464 115.0543 1419536.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3465 116.06212 1728574.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3466 117.05739 141175.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3467 125.01533 77703.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3468 132.08089 464129.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3469 133.06488 142255.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3470 133.08878 1059309.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3471 140.04968 116606.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3472 141.05769 118308.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3473 143.06068 285902.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3474 151.03107 3098662.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3475 153.03435 252766.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3476 159.06828 444319.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3477 168.05769 6763262.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3478 176.02615 779438.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3479 194.03688 1165217.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3480 210.01369 101590.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3481 228.02509 203533.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3482
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3483 NAME: Mefenacet
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3484 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3485 FORMULA: C16H14N2O2S
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3486 INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3487 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3488 RETENTIONTIME: 7.143147
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3489 PRECURSORMZ: 299.0857
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3490 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3491 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3492 NUM PEAKS: 10
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3493 91.05441 4904942.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3494 93.07003 396728.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3495 95.04928 309109.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3496 103.05439 240325.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3497 105.05748 315163.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3498 118.06553 748880.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3499 120.081 20302168.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3500 136.02161 2145909.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3501 148.0759 2833957.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3502 152.01669 272045.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3503
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3504 NAME: Mesotrione
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3505 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3506 FORMULA: C14H13NO7S
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3507 INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3508 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3509 RETENTIONTIME: 4.438974
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3510 PRECURSORMZ: 340.0492
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3511 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3512 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3513 NUM PEAKS: 21
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3514 92.0498 20384.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3515 94.02896 22521.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3516 95.01298 42541.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3517 104.01339 1414098.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3518 107.0131 68271.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3519 108.02079 22960.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3520 111.04435 27776.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3521 119.01284 29585.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3522 122.02398 38301.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3523 136.03949 15704.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3524 154.97983 175640.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3525 166.0137 179306.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3526 170.00336 47194.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3527 182.0032 34021.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3528 214.06305 78325.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3529 216.00862 81842.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3530 227.99644 875193.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3531 260.02258 25724.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3532 275.03772 37760.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3533 293.04776 19676.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3534 294.05606 18376.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3535
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3536 NAME: Methoprotryne
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3537 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3538 FORMULA: C11H21N5OS
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3539 INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3540 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3541 RETENTIONTIME: 4.953537
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3542 PRECURSORMZ: 272.1545
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3543 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3544 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3545 NUM PEAKS: 15
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3546 91.03273 1224280.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3547 103.03277 469421.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3548 108.05575 1098439.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3549 116.0279 2387399.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3550 125.0825 7238442.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3551 150.07768 1073510.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3552 152.09319 544524.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3553 156.03424 386143.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3554 156.05936 523005.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3555 158.04967 579874.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3556 170.04977 30639952.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3557 198.08067 12326767.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3558 212.09639 2176296.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3559 230.10741 452827.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3560 240.1284 1276547.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3561
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3562 NAME: Metribuzin
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3563 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3564 FORMULA: C8H14N4OS
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3565 INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3566 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3567 RETENTIONTIME: 4.458099
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3568 PRECURSORMZ: 215.0965
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3569 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3570 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3571 NUM PEAKS: 62
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3572 85.08886 22454.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3573 87.00137 169483.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3574 88.00926 84542.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3575 89.01718 426359.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3576 95.06072 92527.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3577 96.04461 50118.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3578 97.06514 96987.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3579 98.05901 20223.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3580 99.09205 39234.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3581 104.02791 100681.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3582 108.06841 101836.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3583 109.07641 56085.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3584 110.06014 53533.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3585 110.08431 26239.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3586 114.03733 55997.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3587 114.99636 118244.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3588 115.0202 36933.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3589 116.01549 91102.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3590 117.01186 22228.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3591 123.05569 75674.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3592 123.07951 19671.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3593 124.06344 40346.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3594 124.08718 18832.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3595 125.07124 54613.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3596 125.0825 115086.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3597 126.10277 28501.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3598 129.03598 19818.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3599 130.03105 252134.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3600 131.0276 22354.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3601 131.03888 1631897.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3602 139.03265 27241.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3603 139.09824 52072.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3604 140.04034 101100.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3605 141.03566 33429.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3606 141.04825 19469.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3607 143.06389 91872.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3608 144.03552 36694.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3609 145.05458 227341.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3610 147.91982 56049.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3611 147.93188 52360.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3612 147.93575 42677.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3613 147.94106 55028.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3614 153.07755 94895.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3615 154.04378 27710.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3616 155.05132 25496.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3617 155.06427 49916.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3618 156.05936 708006.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3619 157.04344 120558.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3620 157.05453 30768.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3621 168.02261 18988.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3622 170.07477 29338.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3623 171.05882 968992.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3624 171.07022 30976.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3625 171.08282 34546.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3626 172.07808 172693.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3627 173.50877 74710.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3628 182.03879 33707.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3629 183.04619 29308.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3630 184.05394 333698.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3631 186.08231 47791.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3632 187.10153 1851092.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3633 215.09644 112225.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3634
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3635 NAME: Prometryne
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3636 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3637 FORMULA: C10H19N5S
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3638 INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3639 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3640 RETENTIONTIME: 4.990861
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3641 PRECURSORMZ: 242.1439
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3642 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3643 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3644 NUM PEAKS: 15
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3645 85.05116 4457818.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3646 91.03273 8009682.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3647 96.05572 6069758.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3648 102.03746 367626.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3649 110.04619 4165152.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3650 110.0716 444450.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3651 113.0825 1093208.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3652 116.0279 11189147.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3653 138.07761 4951850.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3654 144.05917 3781341.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3655 158.04646 408855.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3656 158.04967 34215304.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3657 173.50693 425480.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3658 186.08095 16656961.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3659 200.09659 2036050.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3660
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3661 NAME: Pyridaben
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3662 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3663 FORMULA: C19H25N2OClS
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3664 INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3665 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3666 RETENTIONTIME: 7.556859
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3667 PRECURSORMZ: 365.1459
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3668 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3669 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3670 NUM PEAKS: 3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3671 147.11726 1746679.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3672 309.0834 39061400.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3673 365.14478 6893662.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3674
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3675 NAME: Simetryn
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3676 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3677 FORMULA: C8H15N5S
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3678 INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3679 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3680 RETENTIONTIME: 3.75983
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3681 PRECURSORMZ: 214.1124
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3682 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3683 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3684 NUM PEAKS: 12
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3685 91.03273 299056.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3686 96.05597 10435853.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3687 102.03746 159989.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3688 113.0825 349517.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3689 116.0279 6039216.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3690 124.08718 4340512.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3691 138.07761 424357.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3692 144.05917 2698291.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3693 158.04967 123923.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3694 166.10905 576911.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3695 186.08095 411980.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3696 214.11266 506708.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3697
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3698 NAME: Sulfentrazone
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3699 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3700 FORMULA: C11H10N4O3Cl2F2S
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3701 INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3702 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3703 RETENTIONTIME: 4.825635
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3704 PRECURSORMZ: 386.99
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3705 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3706 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3707 NUM PEAKS: 48
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3708 92.03084 36986.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3709 109.9793 24541.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3710 111.99506 13105.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3711 127.99009 18850.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3712 136.99023 73690.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3713 139.00583 127950.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3714 145.95616 142592.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3715 146.00066 61013.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3716 146.96414 17631.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3717 149.04001 58665.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3718 155.00107 516575.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3719 157.95639 179021.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3720 163.96677 638082.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3721 172.96719 294246.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3722 173.50693 15383.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3723 173.95125 25670.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3724 173.97466 222766.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3725 175.96661 26415.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3726 178.01723 464585.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3727 180.03255 13838.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3728 182.01176 108423.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3729 186.98276 774653.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3730 190.97755 43534.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3731 198.94617 336099.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3732 200.96233 30494.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3733 212.00275 22753.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3734 213.9933 128858.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3735 218.9523 26640.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3736 221.02235 12118.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3737 222.03113 12834.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3738 223.03876 132014.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3739 226.96516 14865.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3740 232.00861 308335.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3741 245.96388 122236.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3742 246.97118 31675.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3743 256.99966 41655.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3744 258.00772 138182.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3745 271.01935 68960.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3746 272.02798 110904.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3747 273.035 1123625.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3748 274.04276 16257.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3749 279.98544 298347.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3750 286.99054 64325.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3751 287.99789 19349.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3752 289.03033 15241.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3753 306.99692 72556.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3754 308.00412 68794.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3755 336.99271 19232.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3756
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3757 NAME: Terbutryn
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3758 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3759 FORMULA: C10H19N5S
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3760 INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3761 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3762 RETENTIONTIME: 4.990861
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3763 PRECURSORMZ: 242.1439
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3764 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3765 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3766 NUM PEAKS: 15
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3767 85.05116 4457818.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3768 91.03273 8009682.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3769 96.05572 6069758.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3770 102.03746 367626.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3771 110.04619 4165152.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3772 110.0716 444450.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3773 113.0825 1093208.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3774 116.0279 11189147.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3775 138.07761 4951850.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3776 144.05917 3781341.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3777 158.04646 408855.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3778 158.04967 34215304.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3779 173.50693 425480.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3780 186.08095 16656961.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3781 200.09659 2036050.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3782
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3783 NAME: Thiabendazole
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3784 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3785 FORMULA: C10H7N3S
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3786 INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3787 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3788 RETENTIONTIME: 2.44406
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3789 PRECURSORMZ: 202.0437
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3790 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3791 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3792 NUM PEAKS: 7
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3793 92.0498 482307.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3794 131.06062 3699935.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3795 143.06068 408061.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3796 158.07153 301732.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3797 170.07179 139529.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3798 175.03255 9873992.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3799 202.04396 3731232.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3800
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3801 NAME: Thiacloprid
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3802 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3803 FORMULA: C10H9N4ClS
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3804 INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3805 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3806 RETENTIONTIME: 4.159843
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3807 PRECURSORMZ: 253.0315
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3808 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3809 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3810 NUM PEAKS: 6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3811 90.03403 1177314.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3812 91.04182 256154.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3813 98.99973 1052050.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3814 108.0446 146293.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3815 126.01085 11655971.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3816 144.02113 633179.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3817
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3818 NAME: Thiamethoxam
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3819 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3820 FORMULA: C8H10N5O3ClS
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3821 INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3822 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3823 RETENTIONTIME: 2.35524
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3824 PRECURSORMZ: 292.0273
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3825 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3826 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3827 NUM PEAKS: 10
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3828 131.96729 856494.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3829 174.9729 61417.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3830 180.04681 65222.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3831 181.0547 129376.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3832 210.05699 499700.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3833 211.06477 3262623.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3834 245.02655 33196.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3835 246.0343 359117.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3836 248.02554 112237.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3837 292.02722 584625.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3838
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3839 NAME: Tricyclazole
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3840 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3841 FORMULA: C9H7N3S
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3842 INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3843 SMILES: Cc1cccc2c1n1cnnc1s2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3844 RETENTIONTIME: 5.514598
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3845 PRECURSORMZ: 190.0439
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3846 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3847 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3848 NUM PEAKS: 10
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3849 92.0498 1103195.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3850 109.01101 3220386.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3851 119.06059 619856.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3852 127.02138 192273.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3853 129.04501 178061.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3854 130.04021 316945.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3855 136.02161 16492967.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3856 137.01691 212259.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3857 163.03258 14491751.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3858 190.04391 4390148.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3859
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3860 NAME: Fenarimol
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3861 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3862 FORMULA: C17H12N2OCl2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3863 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3864 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3865 RETENTIONTIME: 6.876775
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3866 PRECURSORMZ: 331.0412
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3867 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3868 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3869 NUM PEAKS: 60
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3870 129.01041 62692.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3871 138.99483 4713270.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3872 139.00581 348352.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3873 140.02657 87193.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3874 149.01559 101793.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3875 156.06877 160067.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3876 157.07619 145321.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3877 160.97346 447898.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3878 161.97681 363570.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3879 164.0265 120667.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3880 165.07053 109460.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3881 178.07843 118150.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3882 183.0555 74353.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3883 184.06332 56066.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3884 185.07138 63091.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3885 189.07033 2498508.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3886 192.02161 92048.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3887 192.04518 47251.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3888 199.0313 150848.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3889 200.03886 96007.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3890 203.07297 92058.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3891 204.08092 678200.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3892 205.06487 253030.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3893 205.08929 197254.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3894 206.07339 64967.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3895 212.03918 81877.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3896 216.08105 187436.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3897 217.06558 157687.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3898 219.0323 135275.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3899 220.0406 48463.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3900 223.03162 1274143.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3901 224.03886 340107.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3902 225.04663 54849.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3903 231.0923 53552.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3904 232.07594 380360.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3905 232.09967 52199.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3906 232.99239 244669.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3907 233.08405 997290.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3908 235.00783 124586.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3909 238.04195 729158.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3910 240.05751 690775.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3911 241.04176 517674.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3912 241.06586 115853.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3913 242.08463 143951.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3914 243.09258 198185.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3915 250.04214 378960.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3916 251.0031 434485.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3917 251.02657 76166.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3918 251.05006 585923.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3919 252.03401 1565574.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3920 259.00827 2379846.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3921 259.08661 47950.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3922 266.03717 318342.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3923 267.04504 216878.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3924 267.06848 215642.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3925 268.05276 3869425.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3926 276.03445 91579.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3927 277.0527 143152.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3928 278.06161 515869.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3929 279.06857 114232.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3930
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3931 NAME: Fenbuconazole
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3932 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3933 FORMULA: C19H17N4Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3934 INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3935 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3936 RETENTIONTIME: 7.045859
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3937 PRECURSORMZ: 337.1223
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3938 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3939 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3940 NUM PEAKS: 9
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3941 89.03882 491858.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3942 91.05441 1708709.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3943 103.05439 763259.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3944 125.01532 31583906.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3945 128.062 614101.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3946 129.07021 1018109.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3947 139.0309 716816.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3948 155.06064 335216.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3949 163.0309 736285.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3950
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3951 NAME: Fluquinconazole
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3952 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3953 FORMULA: C16H8N5OCl2F
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3954 INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3955 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3956 RETENTIONTIME: 7.093534
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3957 PRECURSORMZ: 376.0173
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3958 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3959 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3960 NUM PEAKS: 22
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3961 108.02471 848273.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3962 123.99523 983397.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3963 126.03514 85852.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3964 158.97679 294325.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3965 163.03033 1264696.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3966 181.04097 120423.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3967 195.05714 105799.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3968 243.01224 134077.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3969 244.01985 783328.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3970 251.97818 94741.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3971 272.01474 3792436.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3972 278.98978 1325774.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3973 279.97287 100928.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3974 287.02576 171499.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3975 306.98392 7738432.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3976 313.02911 148350.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3977 314.03632 96754.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3978 324.99539 291864.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3979 331.97888 91552.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3980 339.01056 449848.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3981 349.00613 731296.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3982 349.98984 271485.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3983
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
3984 NAME: Flutriafol
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
3985 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3986 FORMULA: C16H13N3OF2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3987 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3988 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3989 RETENTIONTIME: 5.240544
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3990 PRECURSORMZ: 302.1111
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3991 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3992 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3993 NUM PEAKS: 11
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3994 109.04492 5549990.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3995 113.03991 603136.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3996 123.02199 197823.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3997 123.02419 14667272.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3998 123.03517 2231147.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
3999 137.03973 187845.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4000 165.06996 216662.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4001 194.05283 196543.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4002 195.06081 577107.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4003 214.05884 311976.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4004 215.0668 353163.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4005
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4006 NAME: Fuberidazole
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4007 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4008 FORMULA: C11H8N2O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4009 INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4010 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4011 RETENTIONTIME: 2.456748
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4012 PRECURSORMZ: 185.0715
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4013 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4014 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4015 NUM PEAKS: 15
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4016 92.0498 2714348.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4017 103.05439 924742.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4018 118.05279 1356359.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4019 119.06059 1561269.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4020 128.04956 416024.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4021 129.04501 934098.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4022 129.05762 1711080.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4023 130.06528 5627980.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4024 131.06062 2006719.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4025 142.05298 1703655.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4026 143.06068 769483.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4027 155.06064 2222038.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4028 156.06877 35950644.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4029 157.07619 39653584.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4030 185.0714 6790632.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4031
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4032 NAME: Cyproconazole_1
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4033 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4034 FORMULA: C15H18N3OCl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4035 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4036 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4037 RETENTIONTIME: 6.138374
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4038 PRECURSORMZ: 292.122
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4039 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4040 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4041 NUM PEAKS: 4
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4042 89.03882 111896.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4043 125.01532 6537308.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4044 138.99483 329090.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4045 139.00581 166501.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4046
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4047 NAME: Cyproconazole_2
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4048 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4049 FORMULA: C15H18N3OCl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4050 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4051 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4052 RETENTIONTIME: 6.36811
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4053 PRECURSORMZ: 292.1225
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4054 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4055 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4056 NUM PEAKS: 4
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4057 89.03882 144933.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4058 125.01532 8553550.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4059 138.99483 403028.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4060 139.00581 198856.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4061
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4062 NAME: Diclobutrazol
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4063 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4064 FORMULA: C15H19N3OCl2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4065 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4066 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4067 RETENTIONTIME: 6.830443
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4068 PRECURSORMZ: 328.0983
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4069 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4070 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4071 NUM PEAKS: 11
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4072 122.99965 485826.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4073 125.01532 529574.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4074 137.01562 496542.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4075 158.97626 45675696.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4076 164.03891 599051.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4077 172.9556 1689517.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4078 172.99223 1044544.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4079 174.97104 486149.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4080 186.97108 498843.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4081 190.96622 746907.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4082 199.00793 579087.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4083
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4084 NAME: Difenoconazole
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4085 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4086 FORMULA: C19H17N3O3Cl2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4087 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4088 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4089 RETENTIONTIME: 7.351549
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4090 PRECURSORMZ: 406.0727
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4091 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4092 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4093 NUM PEAKS: 13
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4094 129.07021 341601.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4095 139.00626 338485.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4096 141.01048 334473.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4097 152.06247 924840.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4098 153.07042 500230.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4099 181.06517 598188.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4100 187.03149 1315167.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4101 188.03915 3752594.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4102 215.02702 454036.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4103 216.03418 363614.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4104 223.00838 2665156.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4105 251.0031 32513990.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4106 264.98291 3756956.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4107
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4108 NAME: Diniconazole
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4109 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4110 FORMULA: C15H17N3OCl2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4111 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4112 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4113 RETENTIONTIME: 6.999194
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4114 PRECURSORMZ: 326.0832
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4115 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4116 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4117 NUM PEAKS: 52
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4118 87.0807 115189.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4119 110.0716 52760.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4120 123.00002 65949.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4121 136.00755 116731.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4122 137.01562 125799.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4123 141.07028 87788.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4124 143.08594 53581.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4125 145.0649 52799.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4126 148.08749 54447.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4127 150.02344 61653.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4128 153.07042 57255.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4129 154.07816 75541.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4130 158.97679 4013011.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4131 162.0233 223821.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4132 164.03891 43958.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4133 165.01022 141964.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4134 166.0183 79777.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4135 169.10155 324107.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4136 170.97658 348553.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4137 172.95621 929271.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4138 172.96719 160833.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4139 172.99223 196389.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4140 175.0313 83110.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4141 176.03931 389366.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4142 179.02609 125863.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4143 180.03384 98155.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4144 182.07175 55824.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4145 182.97643 126111.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4146 184.99236 46623.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4147 185.98766 43685.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4148 189.0215 81465.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4149 189.04662 463062.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4150 190.02985 105876.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4151 191.02502 124599.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4152 193.04185 237565.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4153 196.99208 133380.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4154 203.03725 47288.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4155 203.06287 40626.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4156 204.07076 337511.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4157 205.01678 42726.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4158 207.0574 131489.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4159 209.9998 62865.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4160 216.03247 187324.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4161 217.0407 287524.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4162 224.01547 69804.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4163 230.04839 54464.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4164 234.04297 67828.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4165 240.0096 86885.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4166 252.00932 126391.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4167 264.0097 43206.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4168 270.01987 48934.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4169 278.02554 102202.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4170
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4171 NAME: Epoxiconazole
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4172 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4173 FORMULA: C17H13N3OClF
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4174 INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4175 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4176 RETENTIONTIME: 6.999194
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4177 PRECURSORMZ: 330.0806
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4178 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4179 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4180 NUM PEAKS: 12
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4181 91.05464 783917.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4182 101.03878 454726.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4183 113.01572 623551.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4184 113.04023 604178.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4185 119.04978 1591248.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4186 121.04307 362239.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4187 121.04521 27069946.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4188 123.02455 5942544.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4189 123.03517 2030362.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4190 129.04501 7068444.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4191 138.99483 468356.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4192 141.01048 1219612.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4193
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4194 NAME: Etaconazole
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4195 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4196 FORMULA: C14H15N3O2Cl2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4197 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4198 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4199 RETENTIONTIME: 6.802904
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4200 PRECURSORMZ: 328.0626
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4201 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4202 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4203 NUM PEAKS: 10
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4204 122.99965 480348.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4205 125.01532 599928.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4206 137.01562 455760.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4207 158.97626 39434140.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4208 164.03891 610435.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4209 172.9556 1469728.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4210 172.99223 970218.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4211 174.97166 597883.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4212 190.96622 527039.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4213 199.00793 567443.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4214
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4215 NAME: Ethirimol
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4216 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4217 FORMULA: C11H19N3O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4218 INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4219 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4220 RETENTIONTIME: 2.246086
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4221 PRECURSORMZ: 210.1608
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4222 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4223 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4224 NUM PEAKS: 32
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4225 93.07027 325229.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4226 95.06072 869968.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4227 95.08585 891568.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4228 96.0446 781962.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4229 97.03999 1008744.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4230 98.06031 16588468.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4231 105.07019 215544.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4232 107.07314 1858556.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4233 109.0761 345145.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4234 110.06044 242964.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4235 110.0716 341679.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4236 110.09671 170712.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4237 111.07922 353713.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4238 112.11221 261603.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4239 114.06642 269861.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4240 120.081 391118.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4241 122.07138 761007.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4242 122.08405 230087.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4243 122.09672 693029.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4244 123.05569 456004.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4245 124.06344 347297.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4246 138.06627 3057256.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4247 139.07446 2046408.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4248 140.10709 14705233.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4249 150.10286 1256237.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4250 152.08211 570565.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4251 165.10242 2897067.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4252 166.09755 407251.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4253 167.10577 1091732.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4254 182.12912 2661313.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4255 193.13402 1554662.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4256 210.15997 2414378.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4257
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4258 NAME: Hexaconazole
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4259 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4260 FORMULA: C14H17N3OCl2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4261 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4262 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4263 RETENTIONTIME: 6.793731
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4264 PRECURSORMZ: 314.0833
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4265 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4266 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4267 NUM PEAKS: 16
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4268 115.05463 149487.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4269 123.00002 104704.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4270 125.0157 1580755.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4271 129.01041 156034.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4272 136.00755 162737.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4273 139.00626 458884.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4274 146.97656 554008.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4275 149.01559 424582.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4276 150.02344 1003022.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4277 153.01047 351412.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4278 158.97679 7629371.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4279 170.97658 545468.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4280 172.99223 112377.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4281 174.97166 740773.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4282 184.99236 690533.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4283 188.98734 151249.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4284
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4285 NAME: Ipconazole
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4286 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4287 FORMULA: C18H24N3OCl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4288 INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4289 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4290 RETENTIONTIME: 7.112235
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4291 PRECURSORMZ: 334.1694
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4292 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4293 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4294 NUM PEAKS: 18
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4295 89.03882 79221.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4296 95.08585 152078.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4297 109.10148 351087.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4298 115.05463 110112.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4299 116.06245 125067.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4300 125.01532 7756546.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4301 128.06239 168573.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4302 130.078 83461.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4303 139.03134 219182.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4304 142.07797 176298.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4305 149.01559 120448.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4306 151.03107 544953.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4307 155.06064 99629.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4308 156.09335 164234.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4309 163.0309 672001.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4310 165.04663 173374.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4311 177.04655 269267.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4312 191.06258 291856.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4313
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4314 NAME: Metconazole
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4315 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4316 FORMULA: C17H22N3OCl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4317 INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4318 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4319 RETENTIONTIME: 7.017605
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4320 PRECURSORMZ: 320.1538
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4321 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4322 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4323 NUM PEAKS: 13
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4324 95.08585 468079.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4325 107.08563 155599.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4326 125.01532 7873925.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4327 128.06239 109318.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4328 139.0309 414801.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4329 141.07028 83342.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4330 142.07797 413140.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4331 151.03107 437268.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4332 156.09335 90865.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4333 163.0309 398692.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4334 165.04663 82686.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4335 177.04655 645875.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4336 191.06258 194319.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4337
25
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recetox
parents: 6
diff changeset
4338 NAME: Nuarimol
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4339 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4340 FORMULA: C17H12N2OClF
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4341 INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4342 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4343 RETENTIONTIME: 6.452959
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4344 PRECURSORMZ: 315.0705
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4345 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4346 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4347 NUM PEAKS: 59
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4348 113.03991 15277.0
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recetox
parents:
diff changeset
4349 123.02419 689099.0
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recetox
parents:
diff changeset
4350 123.03554 68936.0
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recetox
parents:
diff changeset
4351 128.04956 14564.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4352 129.01041 14843.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4353 133.0451 22041.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4354 138.99483 1332636.0
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recetox
parents:
diff changeset
4355 139.00581 94456.0
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recetox
parents:
diff changeset
4356 140.02657 19300.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4357 146.06032 14189.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4358 148.05606 39683.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4359 149.01559 14981.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4360 155.06064 19858.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4361 156.06824 55221.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4362 157.07619 36997.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4363 164.0265 18608.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4364 175.06673 21221.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4365 176.05058 19072.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4366 177.06996 49682.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4367 183.0555 30209.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4368 183.06081 88118.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4369 184.06332 19768.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4370 184.06868 59202.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4371 196.06854 97299.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4372 197.07671 61139.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4373 203.0621 35166.0
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recetox
parents:
diff changeset
4374 204.06998 19803.0
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recetox
parents:
diff changeset
4375 204.08092 49291.0
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recetox
parents:
diff changeset
4376 205.06487 29754.0
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recetox
parents:
diff changeset
4377 207.06059 882384.0
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recetox
parents:
diff changeset
4378 208.0686 634275.0
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recetox
parents:
diff changeset
4379 209.07669 25592.0
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recetox
parents:
diff changeset
4380 217.0218 165488.0
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recetox
parents:
diff changeset
4381 219.03754 41019.0
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recetox
parents:
diff changeset
4382 222.07198 384808.0
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recetox
parents:
diff changeset
4383 223.03162 30017.0
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recetox
parents:
diff changeset
4384 223.0799 43854.0
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recetox
parents:
diff changeset
4385 224.08748 416242.0
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recetox
parents:
diff changeset
4386 225.07111 247098.0
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recetox
parents:
diff changeset
4387 225.09467 22048.0
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recetox
parents:
diff changeset
4388 231.03761 14704.0
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recetox
parents:
diff changeset
4389 232.07594 99246.0
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recetox
parents:
diff changeset
4390 234.07179 197210.0
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recetox
parents:
diff changeset
4391 235.032 192527.0
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recetox
parents:
diff changeset
4392 235.05521 28642.0
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recetox
parents:
diff changeset
4393 235.07939 264307.0
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recetox
parents:
diff changeset
4394 236.06332 486776.0
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recetox
parents:
diff changeset
4395 242.08463 14147.0
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recetox
parents:
diff changeset
4396 243.03766 1030291.0
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recetox
parents:
diff changeset
4397 250.06654 105369.0
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recetox
parents:
diff changeset
4398 251.07462 143926.0
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recetox
parents:
diff changeset
4399 251.0981 73184.0
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recetox
parents:
diff changeset
4400 252.08234 1413294.0
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recetox
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diff changeset
4401 260.06421 35847.0
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recetox
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diff changeset
4402 261.08243 111553.0
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recetox
parents:
diff changeset
4403 262.0907 121243.0
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recetox
parents:
diff changeset
4404 263.09796 32958.0
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recetox
parents:
diff changeset
4405 269.04013 16405.0
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recetox
parents:
diff changeset
4406 270.04846 16960.0
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recetox
parents:
diff changeset
4407
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4408 NAME: Paclobutrazol
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4409 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4410 FORMULA: C15H20N3OCl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4411 INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4412 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4413 RETENTIONTIME: 6.358851
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4414 PRECURSORMZ: 294.1362
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4415 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4416 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4417 NUM PEAKS: 22
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4418 87.0807 394679.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4419 89.03882 144548.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4420 91.05441 100589.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4421 95.04928 72012.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4422 102.04659 60868.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4423 103.05439 512214.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4424 113.0154 191248.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4425 115.0543 61507.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4426 116.06211 61856.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4427 125.01532 6037114.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4428 126.01882 85997.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4429 127.01254 4019573.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4430 129.07021 226797.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4431 130.078 602958.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4432 137.01562 331896.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4433 139.0309 780894.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4434 140.99162 137268.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4435 141.00285 65567.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4436 141.01048 108664.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4437 151.03107 202825.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4438 165.04663 986782.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4439 173.50876 86407.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4440
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4441 NAME: Penconazole
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4442 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4443 FORMULA: C13H15N3Cl2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4444 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4445 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4446 RETENTIONTIME: 6.747501
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4447 PRECURSORMZ: 284.0724
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4448 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4449 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4450 NUM PEAKS: 5
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4451 102.04659 746383.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4452 122.99965 1405085.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4453 137.01562 2859486.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4454 158.97626 62049868.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4455 172.99223 3885430.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4456
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4457 NAME: Propiconazole
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4458 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4459 FORMULA: C15H17N3O2Cl2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4460 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4461 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4462 RETENTIONTIME: 6.999194
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4463 PRECURSORMZ: 342.0777
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4464 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4465 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4466 NUM PEAKS: 5
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4467 122.99965 303053.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4468 158.97626 24240670.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4469 172.9556 1323126.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4470 186.97108 391981.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4471 190.96622 431621.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4472
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4473 NAME: Tebuconazole
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4474 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4475 FORMULA: C16H22N3OCl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4476 INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4477 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4478 RETENTIONTIME: 6.933391
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4479 PRECURSORMZ: 308.1532
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4480 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4481 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4482 NUM PEAKS: 15
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4483 89.03882 78455.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4484 103.05439 150981.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4485 115.0543 806550.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4486 116.06211 1104744.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4487 125.01532 7312966.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4488 129.07021 192428.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4489 130.078 394675.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4490 133.06488 89665.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4491 137.01562 81241.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4492 139.0309 552019.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4493 143.06068 143813.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4494 144.09352 109186.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4495 151.03107 2225088.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4496 165.04663 474739.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4497 179.0621 93619.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4498
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4499 NAME: Tetraconazole
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4500 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4501 FORMULA: C13H11N3OCl2F4
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4502 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4503 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4504 RETENTIONTIME: 6.434036
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4505 PRECURSORMZ: 372.0302
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4506 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4507 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4508 NUM PEAKS: 6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4509 115.05463 210733.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4510 149.01559 493803.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4511 150.02344 1143618.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4512 158.97679 15780315.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4513 176.96693 301907.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4514 184.99236 249943.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4515
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4516 NAME: Triflumizole
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4517 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4518 FORMULA: C15H15N3OClF3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4519 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4520 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4521 RETENTIONTIME: 6.821252
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4522 PRECURSORMZ: 346.094
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4523 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4524 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4525 NUM PEAKS: 2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4526 278.05542 29552484.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4527 346.09351 955540.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4528
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4529 NAME: Triticonazole
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4530 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4531 FORMULA: C17H20N3OCl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4532 INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4533 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4534 RETENTIONTIME: 6.793731
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4535 PRECURSORMZ: 318.1369
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4536 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4537 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4538 NUM PEAKS: 59
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4539 89.03882 57349.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4540 91.05464 43853.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4541 95.04953 68354.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4542 95.08585 78735.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4543 105.04505 52373.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4544 105.07019 44975.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4545 109.06509 75668.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4546 109.10148 51915.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4547 113.01572 53023.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4548 115.05463 68376.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4549 123.0806 45319.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4550 124.08866 67815.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4551 125.0157 4347652.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4552 127.01254 310325.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4553 128.06239 303332.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4554 130.078 46406.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4555 138.99483 44710.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4556 139.03134 105057.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4557 141.0033 76537.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4558 141.01048 71845.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4559 141.07028 162099.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4560 142.07797 64263.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4561 145.0649 84426.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4562 149.01559 164192.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4563 150.97079 108504.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4564 151.01263 78052.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4565 151.03107 81877.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4566 152.0202 168874.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4567 152.06247 59642.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4568 153.06992 138585.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4569 154.07816 168480.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4570 155.00728 52088.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4571 155.06064 174636.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4572 155.07307 63253.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4573 155.08603 105852.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4574 156.09389 497246.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4575 160.97346 52002.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4576 161.97681 59631.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4577 162.0233 93274.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4578 162.97058 1449389.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4579 163.0309 743940.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4580 165.04663 51233.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4581 165.06996 567265.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4582 166.07343 191274.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4583 167.0768 126513.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4584 167.08606 45824.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4585 174.97041 93433.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4586 175.0313 553302.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4587 176.03931 76155.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4588 177.04655 73758.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4589 178.96568 128779.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4590 181.10179 157033.0
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recetox
parents:
diff changeset
4591 185.07611 76498.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4592 188.98663 142622.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4593 189.04662 686868.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4594 189.05568 66741.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4595 190.04179 48399.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4596 191.06258 581232.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4597 196.12456 74697.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4598
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4599 NAME: Spinetoram L
26
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recetox
parents: 25
diff changeset
4600 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4601 FORMULA: C43H69NO10
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4602 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4603 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
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4604 RETENTIONTIME: 6.970665
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4605 PRECURSORMZ: 760.5021
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4606 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4607 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4608 NUM PEAKS: 21
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4609 85.06505 76410.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4610 87.04429 159491.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4611 95.04928 101292.0
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recetox
parents:
diff changeset
4612 97.06514 990457.0
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recetox
parents:
diff changeset
4613 98.09655 3217928.0
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recetox
parents:
diff changeset
4614 99.04415 293676.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4615 99.08067 604833.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4616 101.06004 88798.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4617 111.04435 94328.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4618 115.0755 369305.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4619 124.11241 164399.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4620 125.05997 306356.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4621 127.07556 185334.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4622 142.12299 6861919.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4623 157.08623 113064.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4624 160.13321 150610.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4625 169.10155 133452.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4626 173.50752 93996.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4627 183.11732 117521.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4628 211.11166 121662.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4629 213.09132 89441.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4630
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4631 NAME: Emamectin benzoate
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4632 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4633 FORMULA: C49H75NO13
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4634 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4635 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
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4636 RETENTIONTIME: 6.999389
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4637 PRECURSORMZ: 886.5328
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4638 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4639 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4640 NUM PEAKS: 11
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4641 95.04928 292923.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4642 98.06031 268499.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4643 108.08107 688810.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4644 109.10148 229513.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4645 114.0916 233366.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4646 119.08569 201386.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4647 123.11689 375128.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4648 126.09174 1876739.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4649 140.10709 213152.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4650 158.11794 18414448.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4651 173.50876 230972.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4652
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4653 NAME: Fenpropimorph
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4654 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4655 FORMULA: C20H33NO
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4656 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4657 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4658 RETENTIONTIME: 4.613603
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4659 PRECURSORMZ: 304.2642
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4660 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4661 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4662 NUM PEAKS: 14
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4663 91.05441 1025363.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4664 98.09655 5764430.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4665 102.09142 427096.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4666 105.0699 3838997.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4667 107.08563 608609.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4668 116.10709 2962134.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4669 117.06997 1187727.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4670 119.08569 5923314.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4671 130.1226 4460902.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4672 132.09351 5501752.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4673 145.10147 350602.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4674 147.11678 29169826.0
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recetox
parents:
diff changeset
4675 161.13254 881881.0
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recetox
parents:
diff changeset
4676 304.26379 2555976.0
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recetox
parents:
diff changeset
4677
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4678 NAME: Spirodiclofen
26
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recetox
parents: 25
diff changeset
4679 IONMODE: positive
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9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4680 FORMULA: C21H24O4Cl2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4681 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4682 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
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recetox
parents:
diff changeset
4683 RETENTIONTIME: 7.279784
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recetox
parents:
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4684 PRECURSORMZ: 411.1127
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recetox
parents:
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4685 PRECURSORTYPE: [M+H]+
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recetox
parents:
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4686 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
parents:
diff changeset
4687 NUM PEAKS: 3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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4688 313.03357 548684.0
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recetox
parents:
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4689 313.03952 12618725.0
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recetox
parents:
diff changeset
4690 411.11246 2380661.0
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recetox
parents:
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4691
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recetox
parents: 6
diff changeset
4692 NAME: Spinosad
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recetox
parents: 25
diff changeset
4693 IONMODE: positive
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recetox
parents:
diff changeset
4694 FORMULA: C41H65NO10
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recetox
parents:
diff changeset
4695 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
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diff changeset
4696 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
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4697 RETENTIONTIME: 6.884336
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4698 PRECURSORMZ: 732.4695
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recetox
parents:
diff changeset
4699 PRECURSORTYPE: [M+H]+
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recetox
parents:
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4700 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4701 NUM PEAKS: 24
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4702 85.06505 290872.0
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recetox
parents:
diff changeset
4703 95.08585 281431.0
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recetox
parents:
diff changeset
4704 97.06514 4107321.0
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recetox
parents:
diff changeset
4705 98.09655 11811636.0
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recetox
parents:
diff changeset
4706 99.04415 1980639.0
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recetox
parents:
diff changeset
4707 99.08067 1702591.0
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recetox
parents:
diff changeset
4708 101.05976 1777858.0
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recetox
parents:
diff changeset
4709 113.05991 355791.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4710 115.0755 428942.0
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recetox
parents:
diff changeset
4711 124.11241 549097.0
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recetox
parents:
diff changeset
4712 125.05997 1372437.0
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recetox
parents:
diff changeset
4713 129.09106 504378.0
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recetox
parents:
diff changeset
4714 142.12299 24420248.0
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recetox
parents:
diff changeset
4715 145.08598 799808.0
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recetox
parents:
diff changeset
4716 155.08551 1085827.0
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recetox
parents:
diff changeset
4717 157.08623 650576.0
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recetox
parents:
diff changeset
4718 160.13321 457492.0
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recetox
parents:
diff changeset
4719 169.10155 538427.0
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recetox
parents:
diff changeset
4720 173.50937 310025.0
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recetox
parents:
diff changeset
4721 183.08075 246373.0
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recetox
parents:
diff changeset
4722 197.09599 753984.0
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recetox
parents:
diff changeset
4723 199.07574 416158.0
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recetox
parents:
diff changeset
4724 201.0916 354498.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4725 225.09103 339682.0
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recetox
parents:
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4726
25
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recetox
parents: 6
diff changeset
4727 NAME: Spirotetramat
26
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recetox
parents: 25
diff changeset
4728 IONMODE: positive
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recetox
parents:
diff changeset
4729 FORMULA: C21H27NO5
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recetox
parents:
diff changeset
4730 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4731 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
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recetox
parents:
diff changeset
4732 RETENTIONTIME: 6.637813
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recetox
parents:
diff changeset
4733 PRECURSORMZ: 374.1972
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recetox
parents:
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4734 PRECURSORTYPE: [M+H]+
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recetox
parents:
diff changeset
4735 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
parents:
diff changeset
4736 NUM PEAKS: 25
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
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4737 117.07031 3145654.0
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recetox
parents:
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4738 119.08569 1788706.0
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recetox
parents:
diff changeset
4739 131.08598 559926.0
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recetox
parents:
diff changeset
4740 143.08594 1443391.0
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recetox
parents:
diff changeset
4741 145.06535 755443.0
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recetox
parents:
diff changeset
4742 145.10147 3741174.0
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recetox
parents:
diff changeset
4743 147.08087 660014.0
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recetox
parents:
diff changeset
4744 155.08603 1939864.0
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recetox
parents:
diff changeset
4745 157.10155 488130.0
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recetox
parents:
diff changeset
4746 160.11253 518572.0
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recetox
parents:
diff changeset
4747 169.10155 615151.0
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recetox
parents:
diff changeset
4748 173.06003 2045691.0
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recetox
parents:
diff changeset
4749 173.09608 1047769.0
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recetox
parents:
diff changeset
4750 182.10933 614118.0
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recetox
parents:
diff changeset
4751 183.11732 922964.0
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recetox
parents:
diff changeset
4752 188.10699 1101991.0
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recetox
parents:
diff changeset
4753 192.09375 469162.0
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recetox
parents:
diff changeset
4754 197.13313 1231311.0
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recetox
parents:
diff changeset
4755 207.11739 667038.0
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recetox
parents:
diff changeset
4756 216.10236 45921764.0
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recetox
parents:
diff changeset
4757 225.12729 615992.0
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recetox
parents:
diff changeset
4758 244.13345 5845476.0
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recetox
parents:
diff changeset
4759 253.12317 483222.0
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recetox
parents:
diff changeset
4760 270.14972 5260680.0
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recetox
parents:
diff changeset
4761 302.17508 467268.0
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recetox
parents:
diff changeset
4762
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4763 NAME: Spinetoram J
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recetox
parents: 25
diff changeset
4764 IONMODE: positive
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9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4765 FORMULA: C42H69NO10
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4766 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4767 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
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4768 RETENTIONTIME: 6.875065
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4769 PRECURSORMZ: 748.4996
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recetox
parents:
diff changeset
4770 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4771 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4772 NUM PEAKS: 19
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4773 87.04429 367892.0
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recetox
parents:
diff changeset
4774 95.04928 288081.0
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recetox
parents:
diff changeset
4775 97.06488 2777411.0
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recetox
parents:
diff changeset
4776 98.09655 8992013.0
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recetox
parents:
diff changeset
4777 99.04415 801171.0
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recetox
parents:
diff changeset
4778 99.08067 1598443.0
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recetox
parents:
diff changeset
4779 111.04435 203657.0
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recetox
parents:
diff changeset
4780 115.0755 975367.0
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recetox
parents:
diff changeset
4781 124.11241 446241.0
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recetox
parents:
diff changeset
4782 125.05997 894301.0
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recetox
parents:
diff changeset
4783 127.07556 507677.0
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recetox
parents:
diff changeset
4784 142.12299 18851726.0
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recetox
parents:
diff changeset
4785 157.08623 430463.0
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recetox
parents:
diff changeset
4786 157.10155 1058798.0
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recetox
parents:
diff changeset
4787 160.13321 524113.0
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recetox
parents:
diff changeset
4788 171.11707 230127.0
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recetox
parents:
diff changeset
4789 199.11194 246050.0
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recetox
parents:
diff changeset
4790 203.10715 581698.0
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recetox
parents:
diff changeset
4791 217.12222 236328.0
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recetox
parents:
diff changeset
4792
25
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recetox
parents: 6
diff changeset
4793 NAME: Hydramethylnon
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4794 IONMODE: positive
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9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4795 FORMULA: C25H24N4F6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4796 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4797 SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4798 RETENTIONTIME: 6.67979
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4799 PRECURSORMZ: 495.1986
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recetox
parents:
diff changeset
4800 PRECURSORTYPE: [M+H]+
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recetox
parents:
diff changeset
4801 INSTRUMENTTYPE: LC-ESI-Orbitrap
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recetox
parents:
diff changeset
4802 NUM PEAKS: 48
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4803 86.09703 592073.0
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recetox
parents:
diff changeset
4804 97.07668 1102254.0
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recetox
parents:
diff changeset
4805 102.04713 162761.0
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recetox
parents:
diff changeset
4806 109.07671 152336.0
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recetox
parents:
diff changeset
4807 111.09241 210434.0
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recetox
parents:
diff changeset
4808 112.08799 1438576.0
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recetox
parents:
diff changeset
4809 112.1001 1334338.0
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recetox
parents:
diff changeset
4810 113.10799 1043525.0
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recetox
parents:
diff changeset
4811 126.10352 2018271.0
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recetox
parents:
diff changeset
4812 127.11132 687935.0
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recetox
parents:
diff changeset
4813 128.1188 2868988.0
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recetox
parents:
diff changeset
4814 151.03604 3123530.0
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recetox
parents:
diff changeset
4815 153.11414 318101.0
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recetox
parents:
diff changeset
4816 159.04243 1900688.0
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recetox
parents:
diff changeset
4817 163.12367 266550.0
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recetox
parents:
diff changeset
4818 169.04726 264978.0
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recetox
parents:
diff changeset
4819 171.04259 9972201.0
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recetox
parents:
diff changeset
4820 178.04718 949330.0
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recetox
parents:
diff changeset
4821 183.04219 978938.0
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recetox
parents:
diff changeset
4822 196.0376 218268.0
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recetox
parents:
diff changeset
4823 198.05374 693364.0
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recetox
parents:
diff changeset
4824 209.05803 231723.0
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recetox
parents:
diff changeset
4825 213.06461 1076938.0
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recetox
parents:
diff changeset
4826 214.04874 274804.0
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recetox
parents:
diff changeset
4827 218.05339 138241.0
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recetox
parents:
diff changeset
4828 223.04858 173264.0
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recetox
parents:
diff changeset
4829 225.06474 1428863.0
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recetox
parents:
diff changeset
4830 238.05968 4320120.0
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recetox
parents:
diff changeset
4831 239.08025 155000.0
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recetox
parents:
diff changeset
4832 247.08057 319312.0
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recetox
parents:
diff changeset
4833 253.14586 318558.0
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recetox
parents:
diff changeset
4834 255.08643 272181.0
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recetox
parents:
diff changeset
4835 267.08603 1563035.0
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recetox
parents:
diff changeset
4836 270.13541 250539.0
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recetox
parents:
diff changeset
4837 281.12677 392614.0
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recetox
parents:
diff changeset
4838 295.14307 440522.0
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recetox
parents:
diff changeset
4839 298.08517 500719.0
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recetox
parents:
diff changeset
4840 298.15424 170519.0
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recetox
parents:
diff changeset
4841 299.09323 317366.0
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recetox
parents:
diff changeset
4842 307.14276 192450.0
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recetox
parents:
diff changeset
4843 323.14941 13337730.0
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recetox
parents:
diff changeset
4844 328.07541 186287.0
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recetox
parents:
diff changeset
4845 334.15344 701456.0
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recetox
parents:
diff changeset
4846 348.08228 404641.0
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recetox
parents:
diff changeset
4847 353.0658 262110.0
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recetox
parents:
diff changeset
4848 366.07346 193709.0
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recetox
parents:
diff changeset
4849 368.08932 5815862.0
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recetox
parents:
diff changeset
4850 495.20059 2433116.0
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recetox
parents:
diff changeset
4851
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4852 NAME: Aminocarb_1
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4853 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4854 FORMULA: C11H16N2O2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4855 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4856 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4857 RETENTIONTIME: 0.8035756
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4858 PRECURSORMZ: 209.129
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4859 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4860 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4861 NUM PEAKS: 5
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4862 120.05733 176701.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4863 122.06016 1917070.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4864 136.07611 928093.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4865 137.08363 8823033.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4866 152.10725 186336.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4867
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4868 NAME: Aminocarb_2
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4869 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4870 FORMULA: C11H16N2O2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4871 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4872 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4873 RETENTIONTIME: 1.13997
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4874 PRECURSORMZ: 209.129
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4875 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4876 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4877 NUM PEAKS: 5
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4878 120.05733 247123.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4879 122.06016 2666029.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4880 136.07611 1253139.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4881 137.08363 12201258.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4882 152.10725 242082.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4883
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4884 NAME: Propamocarb_1
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4885 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4886 FORMULA: C9H20N2O2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4887 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4888 SMILES: CCCOC(=NCCCN(C)C)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4889 RETENTIONTIME: 0.7535679
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4890 PRECURSORMZ: 189.1603
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4891 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4892 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4893 NUM PEAKS: 2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4894 86.0966 201548.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4895 102.05516 5038638.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4896
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4897 NAME: Propamocarb_2
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4898 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4899 FORMULA: C9H20N2O2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4900 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4901 SMILES: CCCOC(=NCCCN(C)C)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4902 RETENTIONTIME: 1.081971
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4903 PRECURSORMZ: 189.1603
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4904 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4905 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4906 NUM PEAKS: 2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4907 86.0966 107829.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4908 102.05516 2507023.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4909
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4910 NAME: Formetanate_1
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4911 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4912 FORMULA: C11H15N3O2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4913 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4914 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4915 RETENTIONTIME: 0.7730471
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4916 PRECURSORMZ: 222.1239
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4917 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4918 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4919 NUM PEAKS: 13
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4920 93.03365 1796.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4921 107.04935 1981.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4922 111.04435 82262.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4923 118.04142 1927.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4924 120.04462 150907.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4925 121.03984 67610.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4926 122.06016 5909.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4927 122.75254 1678.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4928 150.98424 1930.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4929 165.1024 143887.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4930 173.50876 2616.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4931 200.05632 2056.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4932 208.52768 2170.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4933
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4934 NAME: Formetanate_2
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4935 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4936 FORMULA: C11H15N3O2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4937 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4938 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4939 RETENTIONTIME: 1.13043
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4940 PRECURSORMZ: 222.1239
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4941 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4942 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4943 NUM PEAKS: 15
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4944 91.05441 6330.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4945 93.03365 27201.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4946 107.04935 4024.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4947 111.04435 131558.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4948 115.05429 3711.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4949 117.06996 5571.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4950 118.04177 4476.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4951 120.04462 274740.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4952 121.03984 113412.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4953 122.06016 7843.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4954 124.07605 4049.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4955 135.04427 4178.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4956 145.06488 3067.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4957 164.95049 3848.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4958 165.1024 263802.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4959
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4960 NAME: Mexacarbate
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4961 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4962 FORMULA: C12H18N2O2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4963 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4964 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4965 RETENTIONTIME: 1.682191
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4966 PRECURSORMZ: 223.1443
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4967 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4968 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4969 NUM PEAKS: 5
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4970 134.07283 2632951.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4971 136.07611 26036728.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4972 150.092 1572118.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4973 151.09932 54847764.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4974 166.12282 1541928.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4975
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4976 NAME: Monceren
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4977 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4978 FORMULA: C19H21N2OCl
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4979 INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4980 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4981 RETENTIONTIME: 7.14553
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4982 PRECURSORMZ: 329.1426
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4983 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4984 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4985 NUM PEAKS: 5
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4986 89.03881 550831.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4987 94.06543 635265.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4988 106.06545 446416.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4989 125.01307 512150.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4990 125.01532 37442116.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4991
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
4992 NAME: Desmedipham
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
4993 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4994 FORMULA: C16H16N2O4
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4995 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4996 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4997 RETENTIONTIME: 6.430396
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4998 PRECURSORMZ: 301.1192
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
4999 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
5000 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
5001 NUM PEAKS: 3
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
5002 136.03947 1773399.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
5003 154.04993 1002798.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
5004 182.08162 6480130.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
5005
25
131baa30af82 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
recetox
parents: 6
diff changeset
5006 NAME: Phenmedipham
26
c42b977ec884 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a57d984a9850c1faa44b6948981eb1303881ba9c
recetox
parents: 25
diff changeset
5007 IONMODE: positive
6
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
5008 FORMULA: C16H16N2O4
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
5009 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
5010 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
5011 RETENTIONTIME: 6.570995
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
5012 PRECURSORMZ: 301.1185
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
5013 PRECURSORTYPE: [M+H]+
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
5014 INSTRUMENTTYPE: LC-ESI-Orbitrap
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
5015 NUM PEAKS: 2
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
5016 136.03947 2596929.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
5017 168.06587 7038054.0
9982b85ff4e7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
recetox
parents:
diff changeset
5018