Mercurial > repos > recetox > matchms_remove_key
annotate test-data/convert/harmonized_msp_out.msp @ 11:fbdb2ae524df draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 129488bfd91735fc55fe32edb1079c24eee7b2d3
| author | recetox |
|---|---|
| date | Thu, 14 Nov 2024 15:13:34 +0000 |
| parents | ea891750acfc |
| children |
| rev | line source |
|---|---|
|
0
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
1 SCANNUMBER: 1161 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
2 IONMODE: positive |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
3 SPECTRUMTYPE: Centroid |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
4 FORMULA: C4H10NO3PS |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
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5 INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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6 SMILES: COP(=O)(N=C(O)C)SC |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
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7 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
8 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
9 IONIZATION: ESI+ |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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10 LICENSE: CC BY-NC |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
11 COMPOUND_NAME: Acephate |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
12 RETENTION_TIME: 1.232997 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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13 PRECURSOR_MZ: 184.0194 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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14 ADDUCT: [M+H]+ |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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15 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
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16 NUM PEAKS: 16 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
17 90.09368 1128.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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18 93.11512 1241.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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19 95.10279 1118.0 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
20 101.31465 1152.0 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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21 102.90688 1322.0 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
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22 103.98039 1201.0 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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23 112.01607 12289.0 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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24 112.99994 38027.0 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
25 115.00399 1634.0 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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26 124.98121 922.0 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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27 128.97701 9208.0 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
28 132.57193 1350.0 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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29 135.84808 1428.0 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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30 142.99275 16419.0 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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31 147.94205 1750.0 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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32 173.5094 2353.0 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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33 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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34 SCANNUMBER: 2257 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
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35 IONMODE: positive |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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36 SPECTRUMTYPE: Centroid |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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37 FORMULA: C12H11NO2 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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38 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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39 SMILES: CN=C(Oc1cccc2c1cccc2)O |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
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40 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
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41 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
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42 IONIZATION: ESI+ |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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43 LICENSE: CC BY-NC |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
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44 COMPOUND_NAME: Carbaryl |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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45 RETENTION_TIME: 5.259445 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
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46 PRECURSOR_MZ: 202.0863 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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47 ADDUCT: [M+H]+ |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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48 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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49 NUM PEAKS: 1 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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50 145.06491 1326147.0 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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51 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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52 SCANNUMBER: 1516 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
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53 IONMODE: positive |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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54 SPECTRUMTYPE: Centroid |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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55 FORMULA: C8H16NO5P |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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56 INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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57 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
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58 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
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59 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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60 IONIZATION: ESI+ |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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61 LICENSE: CC BY-NC |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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62 COMPOUND_NAME: Dicrotophos |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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63 RETENTION_TIME: 2.025499 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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64 PRECURSOR_MZ: 238.0844 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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65 ADDUCT: [M+H]+ |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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66 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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67 NUM PEAKS: 5 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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|
68 112.074 102027.0 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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69 112.07591 9070987.0 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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70 127.01563 3230337.0 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
71 193.02605 7897744.0 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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72 238.08437 2973124.0 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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73 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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74 SCANNUMBER: 1865 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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75 IONMODE: positive |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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76 SPECTRUMTYPE: Centroid |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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77 FORMULA: C5H12NO3PS2 |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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78 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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79 SMILES: CN=C(CSP(=S)(OC)OC)O |
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ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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|
80 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
81 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
82 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
83 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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parents:
diff
changeset
|
84 COMPOUND_NAME: Dimethoate |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
85 RETENTION_TIME: 2.866696 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
86 PRECURSOR_MZ: 230.0072 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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parents:
diff
changeset
|
87 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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parents:
diff
changeset
|
88 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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parents:
diff
changeset
|
89 NUM PEAKS: 8 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
90 88.0219 548446.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
91 124.98233 183861.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
92 142.99275 722053.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
93 156.95422 80792.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
94 170.97 1426256.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
95 197.98123 240915.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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parents:
diff
changeset
|
96 198.96501 5415933.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
97 230.00722 497851.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
98 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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parents:
diff
changeset
|
99 SCANNUMBER: 3852 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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parents:
diff
changeset
|
100 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
101 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
102 FORMULA: C21H22NO4Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
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|
103 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
104 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
105 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
106 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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parents:
diff
changeset
|
107 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
108 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
109 COMPOUND_NAME: Dimethomorph |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
110 RETENTION_TIME: 7.060486 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
111 PRECURSOR_MZ: 388.1316 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
112 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
113 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
114 NUM PEAKS: 22 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
115 114.05532 468862.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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parents:
diff
changeset
|
116 125.01571 886745.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
117 138.99484 4138370.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
118 155.0705 425164.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
119 165.05519 15513399.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
120 165.06543 350695.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
121 195.08057 386226.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
122 215.0262 490061.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
123 223.07544 702025.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
124 227.02576 230514.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
125 229.04225 216308.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
126 235.07555 241142.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
127 238.09914 1323577.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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parents:
diff
changeset
|
128 242.04929 2449236.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
129 243.02142 891584.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
130 257.03726 578874.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
131 258.04443 3232295.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
132 266.0943 358273.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
133 270.04492 608851.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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parents:
diff
changeset
|
134 273.06772 3866006.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
135 286.03912 483547.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
136 301.06311 4060551.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
137 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
138 SCANNUMBER: 1009 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
139 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
140 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
141 FORMULA: C2H8NO2PS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
142 INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
143 SMILES: COP(=O)(SC)N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
144 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
145 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
146 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
147 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
148 COMPOUND_NAME: Methamidophos |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
149 RETENTION_TIME: 1.153307 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
150 PRECURSOR_MZ: 142.0089 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
151 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
152 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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diff
changeset
|
153 NUM PEAKS: 4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
154 98.00042 37721.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
155 109.98272 71172.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
156 112.01607 2867923.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
157 127.99321 75837.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
158 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
159 SCANNUMBER: 1924 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
160 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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|
161 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
162 FORMULA: C7H13O6P |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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163 INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
164 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
165 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
166 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
167 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
168 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
169 COMPOUND_NAME: Mevinphos |
|
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
170 RETENTION_TIME: 2.876307 |
|
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
171 PRECURSOR_MZ: 225.0525 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
172 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
173 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
174 NUM PEAKS: 4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
175 99.04416 295529.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
176 127.01563 1960973.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
177 193.02605 1150190.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
178 225.05209 101872.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
179 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
180 SCANNUMBER: 1246 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
181 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
182 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
183 FORMULA: C5H12NO4PS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
184 INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
185 SMILES: CN=C(CSP(=O)(OC)OC)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
186 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
187 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
188 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
189 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
190 COMPOUND_NAME: Omethoate |
|
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
191 RETENTION_TIME: 1.33423 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
192 PRECURSOR_MZ: 214.0303 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
193 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
194 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
195 NUM PEAKS: 5 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
196 104.01654 86844.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
197 124.98233 194375.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
198 127.01563 4696021.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
199 128.97701 47970.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
200 142.99275 4310988.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
201 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
202 SCANNUMBER: 5447 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
203 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
204 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
205 FORMULA: C16H20O6P2S3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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|
206 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
207 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
208 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
209 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
210 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
211 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
212 COMPOUND_NAME: Temephos |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
213 RETENTION_TIME: 7.736881 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
214 PRECURSOR_MZ: 466.9978 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
215 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
216 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
217 NUM PEAKS: 44 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
218 124.98233 218400.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
219 125.00596 124192.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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diff
changeset
|
220 127.01563 590561.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
221 139.02167 79978.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
222 139.05467 105470.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
223 140.95975 428071.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
224 142.99275 7482486.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
225 154.99849 619650.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
226 157.00861 365474.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
227 171.02641 502869.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
228 172.03448 151150.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
229 183.02695 176056.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
230 184.03453 206568.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
231 187.02121 240339.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
232 199.02151 245544.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
233 200.02902 385101.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
234 201.03729 198527.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
235 211.03268 88063.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
236 215.01689 538632.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
237 217.03214 259530.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
238 218.98798 87371.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
239 219.02972 94609.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
240 230.99336 108101.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
241 232.03233 244260.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
242 233.00958 88058.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
243 247.02538 224924.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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parents:
diff
changeset
|
244 248.03291 127038.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
245 261.98486 132283.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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diff
changeset
|
246 262.99268 185876.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
247 264.00052 186556.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
248 278.98856 208891.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
249 293.00336 81563.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
250 293.99384 84250.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
251 294.96494 87413.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
252 296.99844 481380.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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parents:
diff
changeset
|
253 298.0065 151600.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
254 311.01453 119733.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
255 313.01282 181581.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
256 327.99893 299098.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
257 341.00787 2218540.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
258 342.01566 293721.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
259 356.03104 227870.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
260 357.03922 75786.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
261 387.9765 125383.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
262 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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parents:
diff
changeset
|
263 SCANNUMBER: 1625 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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parents:
diff
changeset
|
264 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
265 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
266 FORMULA: C4H8O4Cl3P |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
267 INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
268 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
269 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
270 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
271 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
272 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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parents:
diff
changeset
|
273 COMPOUND_NAME: Trichlorfon |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
274 RETENTION_TIME: 2.242985 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
275 PRECURSOR_MZ: 256.9308 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
276 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
277 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
278 NUM PEAKS: 4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
279 93.01007 104589.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
280 97.00512 72293.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
281 112.99994 32292.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
282 127.01563 3150219.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
283 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
284 SCANNUMBER: 2002 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
285 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
286 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
287 FORMULA: C8H18NO4PS2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
288 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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parents:
diff
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|
289 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
290 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
291 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
292 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
293 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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diff
changeset
|
294 COMPOUND_NAME: Vamidothion |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
295 RETENTION_TIME: 2.914602 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
296 PRECURSOR_MZ: 288.0491 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
297 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
298 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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diff
changeset
|
299 NUM PEAKS: 3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
300 118.03215 464396.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
301 146.06366 10321336.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
302 288.04907 1456244.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
303 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
304 SCANNUMBER: 1209 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
305 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
306 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
307 FORMULA: C7H14N2O4S |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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|
308 INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
309 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
310 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
311 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
312 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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|
313 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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|
314 COMPOUND_NAME: Aldicarb sulfone |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
315 RETENTION_TIME: 1.483623 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
316 PRECURSOR_MZ: 223.075 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
317 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
318 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
319 NUM PEAKS: 9 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
320 86.06018 763151.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
321 106.03234 330646.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
322 120.04782 16624.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
323 148.03964 11931.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
324 148.04301 1170924.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
325 166.05334 738329.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
326 208.9567 12192.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
327 223.06381 99297.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
328 223.07454 90546.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
329 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
330 SCANNUMBER: 4766 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
331 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
332 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
333 FORMULA: C20H30N2O5S |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
334 INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
335 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
336 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
337 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
338 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
339 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
340 COMPOUND_NAME: Benfuracarb |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
341 RETENTION_TIME: 7.163228 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
342 PRECURSOR_MZ: 411.1956 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
343 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
344 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
345 NUM PEAKS: 22 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
346 90.03748 30498.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
347 102.00096 69259.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
348 109.02874 31641.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
349 111.08049 29319.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
350 112.07591 44046.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
351 115.05431 43630.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
352 116.07085 30236.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
353 125.00558 53990.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
354 133.0649 58728.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
355 137.05998 23811.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
356 143.04921 51685.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
357 144.05734 107852.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
358 149.04198 61180.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
359 153.0369 175741.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
360 158.11797 70456.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
361 161.06012 99721.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
362 162.0676 971826.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
363 167.01654 45521.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
364 167.05246 131346.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
365 171.0114 23364.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
366 177.03709 172641.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
367 195.04765 2265269.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
368 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
369 SCANNUMBER: 1209 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
370 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
371 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
372 FORMULA: C7H14N2O4S |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
373 INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
374 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
375 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
376 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
377 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
378 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
379 COMPOUND_NAME: Butoxycarboxim |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
380 RETENTION_TIME: 1.483623 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
381 PRECURSOR_MZ: 223.075 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
382 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
383 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
384 NUM PEAKS: 9 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
385 86.06018 763151.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
386 106.03234 330646.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
387 120.04782 16624.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
388 148.03964 11931.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
389 148.04301 1170924.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
390 166.05334 738329.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
391 208.9567 12192.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
392 223.06381 99297.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
393 223.07454 90546.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
394 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
395 SCANNUMBER: 4928 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
396 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
397 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
398 FORMULA: C18H26N2O5S |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
399 INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
400 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
401 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
402 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
403 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
404 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
405 COMPOUND_NAME: Furathiocarb |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
406 RETENTION_TIME: 7.19165 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
407 PRECURSOR_MZ: 383.1642 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
408 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
409 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
410 NUM PEAKS: 49 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
411 87.02665 170322.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
412 90.03748 426298.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
413 91.05442 232061.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
414 95.04954 175219.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
415 97.01102 504855.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
416 105.0702 848188.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
417 107.04936 404555.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
418 107.08593 329012.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
419 109.02874 370826.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
420 109.0651 289619.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
421 111.0808 200502.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
422 115.05464 651489.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
423 116.06246 367386.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
424 117.07032 300497.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
425 118.07793 135317.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
426 121.06524 216247.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
427 122.03665 593314.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
428 123.04434 862460.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
429 125.00596 4842440.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
430 131.04935 572523.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
431 133.0649 1461373.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
432 134.01871 277355.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
433 134.07285 254631.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
434 135.08093 991426.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
435 137.05998 186090.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
436 139.02167 356706.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
437 139.05775 475631.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
438 143.04967 427124.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
439 144.05734 1163702.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
440 145.0649 273080.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
441 146.07314 822073.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
442 147.04451 460929.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
443 147.08089 234097.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
444 149.00584 154496.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
445 149.04247 1446405.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
446 149.06004 3536863.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
447 153.00082 192002.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
448 153.0374 1282857.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
449 161.06012 1492726.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
450 162.0676 9461931.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
451 163.07562 216378.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
452 164.08348 6924294.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
453 165.09103 228313.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
454 167.01654 354658.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
455 167.05304 10929155.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
456 171.0114 128914.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
457 177.03709 3978125.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
458 180.02414 213051.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
459 195.04765 11849349.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
460 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
461 SCANNUMBER: 3333 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
462 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
463 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
464 FORMULA: C10H11N3OS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
465 INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
466 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
467 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
468 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
469 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
470 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
471 COMPOUND_NAME: Methabenzthiazuron |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
472 RETENTION_TIME: 6.711947 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
473 PRECURSOR_MZ: 222.0702 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
474 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
475 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
476 NUM PEAKS: 8 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
477 92.0498 456372.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
478 109.01102 367319.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
479 123.01394 375280.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
480 124.02193 2568680.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
481 132.06825 123566.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
482 150.02492 9399192.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
483 163.03316 152108.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
484 165.04836 9598566.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
485 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
486 SCANNUMBER: 1984 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
487 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
488 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
489 FORMULA: C9H16N4OS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
490 INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
491 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
492 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
493 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
494 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
495 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
496 COMPOUND_NAME: Tebuthiuron |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
497 RETENTION_TIME: 4.241355 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
498 PRECURSOR_MZ: 229.1121 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
499 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
500 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
501 NUM PEAKS: 9 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
502 88.0219 230604.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
503 89.01719 2030070.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
504 101.04233 435137.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
505 116.0279 20609154.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
506 141.04826 319289.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
507 142.04346 1851694.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
508 156.05936 1133851.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
509 157.06721 6762498.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
510 172.09081 12592908.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
511 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
512 SCANNUMBER: 2185 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
513 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
514 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
515 FORMULA: C9H8N4OS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
516 INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
517 SMILES: OC(=Nc1ccccc1)Nc1cnns1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
518 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
519 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
520 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
521 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
522 COMPOUND_NAME: Thidiazuron |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
523 RETENTION_TIME: 4.909884 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
524 PRECURSOR_MZ: 221.0497 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
525 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
526 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
527 NUM PEAKS: 7 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
528 92.04957 154355.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
529 94.0652 188105.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
530 95.04929 172328.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
531 102.0123 2547264.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
532 105.04477 127605.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
533 120.04464 76344.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
534 127.99126 615346.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
535 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
536 SCANNUMBER: 2307 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
537 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
538 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
539 FORMULA: C11H15NO2S |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
540 INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
541 SMILES: CCSCc1ccccc1OC(=NC)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
542 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
543 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
544 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
545 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
546 COMPOUND_NAME: Ethiofencarb |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
547 RETENTION_TIME: 5.074083 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
548 PRECURSOR_MZ: 226.09 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
549 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
550 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
551 NUM PEAKS: 6 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
552 95.04929 42106.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
553 105.04477 32913.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
554 107.04936 243964.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
555 120.08101 4266.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
556 134.0966 5759.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
557 147.93529 2678.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
558 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
559 SCANNUMBER: 2724 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
560 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
561 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
562 FORMULA: C11H15NO2S |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
563 INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
564 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
565 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
566 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
567 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
568 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
569 COMPOUND_NAME: Methiocarb |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
570 RETENTION_TIME: 6.352629 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
571 PRECURSOR_MZ: 226.0899 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
572 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
573 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
574 NUM PEAKS: 4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
575 121.06488 799606.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
576 122.07284 96691.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
577 169.06853 4882474.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
578 226.08951 145633.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
579 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
580 SCANNUMBER: 1753 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
581 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
582 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
583 FORMULA: C12H15NO3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
584 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
585 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
586 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
587 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
588 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
589 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
590 COMPOUND_NAME: Carbofuran |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
591 RETENTION_TIME: 4.14677 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
592 PRECURSOR_MZ: 222.1128 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
593 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
594 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
595 NUM PEAKS: 10 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
596 91.05442 804154.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
597 95.04929 737907.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
598 105.03379 225770.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
599 105.04506 153330.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
600 111.04436 105844.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
601 119.04944 164758.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
602 119.0857 227890.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
603 123.04434 10121862.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
604 137.05997 448261.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
605 147.08089 104307.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
606 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
607 SCANNUMBER: 4866 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
608 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
609 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
610 FORMULA: C15H15N2O2Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
611 INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
612 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
613 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
614 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
615 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
616 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
617 COMPOUND_NAME: Chloroxuron |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
618 RETENTION_TIME: 6.824893 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
619 PRECURSOR_MZ: 291.09 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
620 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
621 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
622 NUM PEAKS: 34 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
623 94.04169 27706.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
624 98.99973 58512.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
625 106.06546 243512.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
626 118.06519 562204.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
627 119.07315 45536.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
628 120.081 78773.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
629 126.99488 83528.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
630 128.06239 310868.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
631 129.01042 87060.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
632 139.00583 288886.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
633 145.0649 99810.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
634 146.06033 24021.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
635 147.06796 35662.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
636 149.01559 36207.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
637 152.00261 21619.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
638 154.06534 101982.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
639 155.06065 198243.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
640 155.07309 108829.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
641 163.03091 1196885.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
642 163.08679 138657.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
643 164.09476 19883.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
644 168.05711 61850.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
645 173.50755 33783.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
646 175.03131 42262.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
647 182.05989 34322.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
648 183.06813 160230.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
649 190.04181 279261.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
650 191.02574 49125.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
651 211.06313 28451.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
652 218.03699 1977628.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
653 219.04449 20961.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
654 233.15379 75598.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
655 246.03224 40845.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
656 249.18484 96150.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
657 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
658 SCANNUMBER: 2586 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
659 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
660 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
661 FORMULA: C10H13N2OCl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
662 INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
663 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
664 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
665 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
666 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
667 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
668 COMPOUND_NAME: Chlortoluron |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
669 RETENTION_TIME: 5.193264 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
670 PRECURSOR_MZ: 213.0795 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
671 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
672 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
673 NUM PEAKS: 14 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
674 89.03883 57032.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
675 95.04929 125786.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
676 96.04461 17062.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
677 98.99973 31149.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
678 104.04956 355337.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
679 105.04477 72262.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
680 105.05748 49060.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
681 113.01541 282031.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
682 125.01533 380427.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
683 132.04463 44913.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
684 133.05254 86668.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
685 140.02612 1662428.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
686 153.02165 91587.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
687 168.02145 83345.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
688 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
689 SCANNUMBER: 2273 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
690 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
691 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
692 FORMULA: C11H22N2O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
693 INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
694 SMILES: CN(C(=NC1CCCCCCC1)O)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
695 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
696 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
697 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
698 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
699 COMPOUND_NAME: Cycluron |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
700 RETENTION_TIME: 5.00998 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
701 PRECURSOR_MZ: 199.1809 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
702 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
703 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
704 NUM PEAKS: 4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
705 89.07108 1303776.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
706 111.11694 18709.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
707 147.92079 14411.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
708 147.93768 15209.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
709 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
710 SCANNUMBER: 3582 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
711 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
712 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
713 FORMULA: C14H21NO4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
714 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
715 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
716 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
717 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
718 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
719 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
720 COMPOUND_NAME: Diethofencarb |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
721 RETENTION_TIME: 6.124817 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
722 PRECURSOR_MZ: 268.1547 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
723 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
724 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
725 NUM PEAKS: 7 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
726 152.07103 98482.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
727 180.06563 117586.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
728 180.10194 441784.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
729 198.0762 507187.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
730 208.09682 172166.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
731 226.10776 6612320.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
732 268.15411 115526.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
733 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
734 SCANNUMBER: 5619 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
735 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
736 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
737 FORMULA: C14H9N2O2ClF2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
738 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
739 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
740 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
741 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
742 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
743 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
744 COMPOUND_NAME: Diflubenzuron |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
745 RETENTION_TIME: 6.959446 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
746 PRECURSOR_MZ: 311.0396 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
747 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
748 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
749 NUM PEAKS: 3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
750 141.01498 340685.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
751 158.04167 9035608.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
752 311.03952 2283440.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
753 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
754 SCANNUMBER: 3192 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
755 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
756 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
757 FORMULA: C9H10N2OCl2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
758 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
759 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
760 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
761 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
762 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
763 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
764 COMPOUND_NAME: Diuron |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
765 RETENTION_TIME: 5.711479 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
766 PRECURSOR_MZ: 233.0248 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
767 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
768 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
769 NUM PEAKS: 8 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
770 123.99487 30141.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
771 125.00295 82231.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
772 132.96072 233186.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
773 151.03258 25890.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
774 152.99777 66942.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
775 159.97182 940217.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
776 172.96721 73012.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
777 187.96654 38425.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
778 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
779 SCANNUMBER: 1320 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
780 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
781 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
782 FORMULA: C11H13NO4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
783 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
784 SMILES: CN=C(Oc1ccccc1C1OCCO1)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
785 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
786 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
787 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
788 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
789 COMPOUND_NAME: Dioxacarb |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
790 RETENTION_TIME: 2.808769 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
791 PRECURSOR_MZ: 224.092 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
792 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
793 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
794 NUM PEAKS: 6 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
795 95.04929 26554.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
796 123.04434 805609.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
797 162.05486 264649.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
798 167.07042 1519113.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
799 208.95668 21966.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
800 224.12801 18664.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
801 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
802 SCANNUMBER: 1667 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
803 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
804 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
805 FORMULA: C11H13NO4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
806 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
807 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
808 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
809 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
810 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
811 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
812 COMPOUND_NAME: Bendiocarb |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
813 RETENTION_TIME: 4.036841 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
814 PRECURSOR_MZ: 224.092 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
815 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
816 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
817 NUM PEAKS: 4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
818 109.02843 576717.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
819 167.07042 2075283.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
820 224.092 50305.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
821 224.12801 22894.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
822 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
823 SCANNUMBER: 2735 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
824 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
825 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
826 FORMULA: C12H17NO2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
827 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
828 SMILES: CCC(c1ccccc1OC(=NC)O)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
829 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
830 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
831 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
832 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
833 COMPOUND_NAME: Fenobucarb |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
834 RETENTION_TIME: 5.279047 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
835 PRECURSOR_MZ: 208.1339 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
836 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
837 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
838 NUM PEAKS: 5 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
839 95.04929 2304002.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
840 151.1118 339052.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
841 152.07103 1283617.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
842 208.13309 261671.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
843 208.15242 67196.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
844 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
845 SCANNUMBER: 7794 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
846 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
847 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
848 FORMULA: C21H11N2O3ClF6 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
849 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
850 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
851 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
852 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
853 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
854 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
855 COMPOUND_NAME: Flufenoxuron |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
856 RETENTION_TIME: 7.258582 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
857 PRECURSOR_MZ: 489.044 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
858 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
859 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
860 NUM PEAKS: 9 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
861 140.03102 198040.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
862 141.01498 8731300.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
863 141.02489 125031.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
864 158.04167 5469943.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
865 306.03055 226666.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
866 326.76685 460767.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
867 328.76389 301405.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
868 407.68225 401379.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
869 409.68002 103253.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
870 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
871 SCANNUMBER: 1879 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
872 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
873 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
874 FORMULA: C10H11N2OF3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
875 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
876 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
877 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
878 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
879 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
880 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
881 COMPOUND_NAME: Fluometuron |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
882 RETENTION_TIME: 4.295248 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
883 PRECURSOR_MZ: 233.0903 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
884 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
885 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
886 NUM PEAKS: 14 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
887 133.02617 72647.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
888 140.03056 412576.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
889 141.02579 30382.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
890 145.02599 1001995.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
891 148.03093 43335.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
892 160.03375 16242.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
893 160.037 1435798.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
894 163.0365 19807.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
895 168.02554 576288.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
896 173.03194 272722.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
897 173.50755 34131.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
898 178.04784 113811.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
899 188.03226 109696.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
900 192.06305 82452.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
901 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
902 SCANNUMBER: 3521 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
903 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
904 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
905 FORMULA: C12H10N3OCl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
906 INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
907 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
908 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
909 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
910 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
911 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
912 COMPOUND_NAME: Forchlorfenuron |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
913 RETENTION_TIME: 6.068144 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
914 PRECURSOR_MZ: 248.0593 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
915 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
916 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
917 NUM PEAKS: 6 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
918 93.04498 1144138.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
919 94.06544 222850.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
920 111.05567 15214406.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
921 129.02182 20609304.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
922 137.03458 1954463.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
923 155.00107 2962225.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
924 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
925 SCANNUMBER: 1109 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
926 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
927 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
928 FORMULA: C12H15NO4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
929 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
930 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
931 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
932 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
933 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
934 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
935 COMPOUND_NAME: 3-Hydroxycarbofuran |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
936 RETENTION_TIME: 2.534817 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
937 PRECURSOR_MZ: 238.1075 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
938 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
939 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
940 NUM PEAKS: 7 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
941 135.08051 61121.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
942 163.07562 1270756.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
943 181.08611 3459316.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
944 207.06541 67306.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
945 208.95668 38515.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
946 220.09669 446913.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
947 238.10802 398788.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
948 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
949 SCANNUMBER: 7519 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
950 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
951 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
952 FORMULA: C22H17N3O7ClF3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
953 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
954 SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
955 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
956 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
957 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
958 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
959 COMPOUND_NAME: Indoxacarb |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
960 RETENTION_TIME: 7.23968 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
961 PRECURSOR_MZ: 528.0795 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
962 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
963 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
964 NUM PEAKS: 38 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
965 104.04956 303700.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
966 127.04175 99545.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
967 128.06201 117126.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
968 132.04463 290691.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
969 134.0237 264912.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
970 137.0152 94534.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
971 142.06526 75186.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
972 149.01559 214826.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
973 150.0106 1405054.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
974 155.06065 232073.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
975 160.05058 254333.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
976 162.01057 1521152.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
977 163.01862 86648.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
978 163.03091 132653.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
979 164.02652 208730.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
980 165.03412 90438.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
981 167.0258 357529.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
982 168.02145 1690027.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
983 174.99464 101678.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
984 177.01054 92638.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
985 177.03394 231314.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
986 179.02611 358184.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
987 180.02089 413839.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
988 182.03682 119810.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
989 189.02151 643960.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
990 190.00526 1446936.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
991 190.04744 486518.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
992 194.03688 93119.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
993 195.02061 551503.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
994 203.01863 7362278.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
995 204.00897 308332.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
996 207.02065 269934.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
997 208.01628 221573.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
998 215.04312 81774.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
999 217.01668 489943.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1000 218.04218 536326.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1001 219.03232 457473.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1002 223.01553 87858.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1003 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1004 SCANNUMBER: 3798 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1005 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1006 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1007 FORMULA: C18H28N2O3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1008 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1009 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1010 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1011 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1012 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1013 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1014 COMPOUND_NAME: Iprovalicarb |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1015 RETENTION_TIME: 6.291288 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1016 PRECURSOR_MZ: 321.218 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1017 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1018 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1019 NUM PEAKS: 9 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1020 116.07085 2061421.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1021 117.10262 213026.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1022 119.0857 8088768.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1023 144.06569 976637.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1024 158.11795 349762.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1025 161.09248 110448.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1026 186.11298 1809182.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1027 203.13902 3619220.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1028 321.21719 658523.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1029 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1030 SCANNUMBER: 2221 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1031 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1032 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1033 FORMULA: C12H18N2O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1034 INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1035 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1036 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1037 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1038 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1039 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1040 COMPOUND_NAME: Isoproturon |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1041 RETENTION_TIME: 4.953308 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1042 PRECURSOR_MZ: 207.1494 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1043 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1044 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1045 NUM PEAKS: 27 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1046 91.05442 804905.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1047 92.04957 254047.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1048 93.0575 33128.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1049 93.07003 116103.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1050 94.06519 63492.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1051 95.04929 164116.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1052 103.05439 51947.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1053 104.0621 43995.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1054 105.04477 78368.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1055 105.06991 101627.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1056 106.06517 86652.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1057 107.08415 19657.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1058 107.08563 575392.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1059 108.08108 26529.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1060 109.0651 34575.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1061 115.05431 109513.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1062 117.06998 312366.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1063 118.06519 123299.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1064 119.0606 36796.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1065 119.07315 606574.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1066 120.04464 242145.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1067 132.08089 72884.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1068 134.0966 1730390.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1069 137.09615 58215.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1070 147.0919 129941.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1071 162.09142 42617.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1072 165.10242 74899.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1073 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1074 SCANNUMBER: 3991 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1075 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1076 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1077 FORMULA: C9H10N2O2Cl2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1078 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1079 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1080 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1081 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1082 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1083 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1084 COMPOUND_NAME: Linuron |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1085 RETENTION_TIME: 6.428301 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1086 PRECURSOR_MZ: 249.0202 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1087 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1088 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1089 NUM PEAKS: 17 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1090 123.99524 160993.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1091 125.00295 934482.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1092 126.01085 53171.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1093 127.0187 34132.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1094 132.96072 2098030.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1095 133.96875 42332.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1096 142.00574 58394.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1097 153.02165 907640.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1098 154.02942 31975.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1099 159.97182 1453641.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1100 160.97951 1564652.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1101 165.02161 76894.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1102 167.0009 34764.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1103 173.98759 32777.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1104 181.0168 457538.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1105 182.02429 570846.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1106 216.99352 182540.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1107 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1108 SCANNUMBER: 2948 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1109 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1110 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1111 FORMULA: C9H11N2O2Br |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1112 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1113 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1114 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1115 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1116 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1117 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1118 COMPOUND_NAME: Metobromuron |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1119 RETENTION_TIME: 5.555997 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1120 PRECURSOR_MZ: 259.0081 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1121 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1122 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1123 NUM PEAKS: 15 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1124 90.03403 60649.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1125 91.04183 2389714.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1126 92.04957 214805.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1127 93.0575 47461.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1128 110.06014 105724.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1129 119.0606 1438162.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1130 120.06829 52547.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1131 131.06062 84354.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1132 142.94916 1281698.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1133 147.05553 745419.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1134 148.06332 717928.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1135 169.95995 3654354.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1136 170.96819 2866842.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1137 183.97557 70285.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1138 226.98169 352678.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1139 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1140 SCANNUMBER: 2345 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1141 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1142 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1143 FORMULA: C9H11N2O2Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1144 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1145 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1146 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1147 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1148 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1149 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1150 COMPOUND_NAME: Monolinuron |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1151 RETENTION_TIME: 5.086284 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1152 PRECURSOR_MZ: 215.0587 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1153 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1154 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1155 NUM PEAKS: 16 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1156 90.03403 245033.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1157 91.04183 266487.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1158 92.0498 149734.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1159 93.0575 65470.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1160 98.99973 5081895.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1161 100.00744 171810.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1162 119.0606 1725493.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1163 120.06829 76212.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1164 126.01085 4292995.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1165 127.01831 4179362.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1166 131.06062 91755.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1167 140.02657 95768.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1168 141.02174 52283.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1169 147.05553 873918.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1170 148.06332 1071865.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1171 183.03224 448058.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1172 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1173 SCANNUMBER: 6056 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1174 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1175 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1176 FORMULA: C17H19NO4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1177 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1178 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1179 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1180 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1181 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1182 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1183 COMPOUND_NAME: Fenoxycarb |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1184 RETENTION_TIME: 7.007411 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1185 PRECURSOR_MZ: 302.1392 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1186 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1187 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1188 NUM PEAKS: 4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1189 88.03963 3398675.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1190 116.07085 7870537.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1191 256.09756 3714539.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1192 302.13986 4154405.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1193 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1194 SCANNUMBER: 1173 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1195 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1196 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1197 FORMULA: C9H12N2O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1198 INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1199 SMILES: CN(C(=Nc1ccccc1)O)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1200 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1201 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1202 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1203 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1204 COMPOUND_NAME: Fenuron |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1205 RETENTION_TIME: 2.603287 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1206 PRECURSOR_MZ: 165.1026 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1207 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1208 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1209 NUM PEAKS: 8 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1210 90.94795 13666.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1211 92.04957 465012.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1212 93.0575 10288.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1213 95.0478 10698.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1214 95.04929 620773.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1215 104.96333 7099.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1216 105.04477 391134.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1217 120.04464 89335.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1218 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1219 SCANNUMBER: 2001 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1220 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1221 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1222 FORMULA: C11H15NO2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1223 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1224 SMILES: CN=C(Oc1ccccc1C(C)C)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1225 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1226 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1227 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1228 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1229 COMPOUND_NAME: Isoprocarb |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1230 RETENTION_TIME: 4.552796 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1231 PRECURSOR_MZ: 194.1181 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1232 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1233 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1234 NUM PEAKS: 4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1235 95.04929 1741248.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1236 137.09615 1255669.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1237 152.07103 658146.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1238 194.11743 393850.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1239 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1240 SCANNUMBER: 8910 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1241 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1242 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1243 FORMULA: C19H18N3O4Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1244 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1245 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1246 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1247 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1248 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1249 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1250 COMPOUND_NAME: Pyraclostrobin |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1251 RETENTION_TIME: 7.421628 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1252 PRECURSOR_MZ: 388.107 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1253 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1254 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1255 NUM PEAKS: 11 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1256 162.0554 983545.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1257 163.06332 1950324.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1258 164.07108 4818863.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1259 194.08186 23217608.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1260 296.05423 282175.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1261 296.05969 5986147.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1262 324.05402 1024635.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1263 356.07611 701579.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1264 356.08151 2958382.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1265 357.08807 317478.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1266 388.10776 6476718.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1267 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1268 SCANNUMBER: 3358 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1269 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1270 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1271 FORMULA: C14H20N2O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1272 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1273 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1274 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1275 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1276 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1277 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1278 COMPOUND_NAME: Siduron_1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1279 RETENTION_TIME: 5.922128 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1280 PRECURSOR_MZ: 233.1652 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1281 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1282 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1283 NUM PEAKS: 8 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1284 92.0498 933541.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1285 93.0575 170423.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1286 94.06544 14211722.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1287 95.04929 2073643.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1288 97.10134 599721.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1289 105.04506 1075144.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1290 120.04464 1602718.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1291 137.07117 1760320.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1292 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1293 SCANNUMBER: 3451 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1294 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1295 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1296 FORMULA: C14H20N2O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1297 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1298 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1299 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1300 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1301 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1302 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1303 COMPOUND_NAME: Siduron_2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1304 RETENTION_TIME: 6.048454 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1305 PRECURSOR_MZ: 233.1654 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1306 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1307 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1308 NUM PEAKS: 8 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1309 92.04957 227079.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1310 93.0575 48287.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1311 94.06519 3308508.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1312 95.04929 491391.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1313 97.10134 147324.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1314 105.04477 331107.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1315 120.04464 414038.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1316 137.07117 494688.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1317 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1318 SCANNUMBER: 6489 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1319 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1320 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1321 FORMULA: C12H16NOClS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1322 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1323 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1324 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1325 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1326 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1327 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1328 COMPOUND_NAME: Thiobencarb |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1329 RETENTION_TIME: 7.094566 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1330 PRECURSOR_MZ: 258.0717 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1331 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1332 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1333 NUM PEAKS: 3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1334 89.03883 1114558.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1335 98.99973 585236.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1336 125.01533 28327212.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1337 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1338 SCANNUMBER: 5946 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1339 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1340 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1341 FORMULA: C15H10N2O3ClF3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1342 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1343 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1344 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1345 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1346 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1347 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1348 COMPOUND_NAME: Triflumuron |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1349 RETENTION_TIME: 6.978649 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1350 PRECURSOR_MZ: 359.0412 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1351 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1352 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1353 NUM PEAKS: 7 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1354 113.01541 658622.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1355 129.01042 138249.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1356 138.011 140957.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1357 138.99484 9851099.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1358 139.00452 474854.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1359 156.02116 3353307.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1360 178.04784 200379.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1361 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1362 SCANNUMBER: 3629 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1363 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1364 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1365 FORMULA: C10H13NO2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1366 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1367 SMILES: CC(OC(=Nc1ccccc1)O)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1368 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1369 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1370 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1371 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1372 COMPOUND_NAME: Propham |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1373 RETENTION_TIME: 6.134321 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1374 PRECURSOR_MZ: 180.1022 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1375 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1376 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1377 NUM PEAKS: 13 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1378 91.05442 8291.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1379 93.0575 2806.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1380 95.04929 8647.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1381 96.04461 67785.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1382 97.02845 206258.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1383 105.0335 4841.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1384 105.04477 6538.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1385 106.02882 185730.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1386 109.02843 2611.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1387 117.0574 2236.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1388 124.03935 187312.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1389 134.0237 14609.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1390 152.0343 3135.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1391 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1392 SCANNUMBER: 1562 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1393 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1394 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1395 FORMULA: C11H15NO3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1396 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1397 SMILES: CN=C(Oc1ccccc1OC(C)C)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1398 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1399 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1400 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1401 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1402 COMPOUND_NAME: Propoxur |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1403 RETENTION_TIME: 3.894733 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1404 PRECURSOR_MZ: 210.1129 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1405 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1406 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1407 NUM PEAKS: 6 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1408 93.03366 11976.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1409 111.04436 1112660.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1410 153.09126 254920.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1411 168.06589 785437.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1412 199.97662 26875.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1413 210.11256 38244.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1414 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1415 SCANNUMBER: 4942 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1416 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1417 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1418 FORMULA: C12H16N2OCl2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1419 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1420 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1421 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1422 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1423 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1424 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1425 COMPOUND_NAME: Neburon |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1426 RETENTION_TIME: 6.834164 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1427 PRECURSOR_MZ: 275.0721 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1428 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1429 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1430 NUM PEAKS: 12 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1431 88.11217 614563.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1432 114.09161 31817.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1433 123.99487 30163.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1434 125.00258 66386.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1435 127.01831 315476.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1436 132.96072 198326.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1437 152.99777 149347.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1438 159.97182 1502459.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1439 161.98734 127589.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1440 172.9666 45053.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1441 173.50816 20256.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1442 187.96652 106090.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1443 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1444 SCANNUMBER: 1410 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1445 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1446 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1447 FORMULA: C11H18N4O2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1448 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1449 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1450 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1451 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1452 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1453 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1454 COMPOUND_NAME: Pirimicarb |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1455 RETENTION_TIME: 2.886323 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1456 PRECURSOR_MZ: 239.1508 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1457 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1458 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1459 NUM PEAKS: 16 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1460 85.07622 1062158.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1461 94.05271 17085.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1462 109.07641 1234692.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1463 123.0557 18419.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1464 124.06345 155955.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1465 137.07117 726268.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1466 138.0789 659866.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1467 139.08681 37108.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1468 150.10287 446134.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1469 152.08211 433568.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1470 166.09756 38582.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1471 167.10577 250650.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1472 168.11327 14402.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1473 180.11363 53047.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1474 182.12914 1046026.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1475 195.16029 68565.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1476 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1477 SCANNUMBER: 3089 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1478 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1479 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1480 FORMULA: C12H17NO2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1481 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1482 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1483 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1484 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1485 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1486 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1487 COMPOUND_NAME: Promecarb |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1488 RETENTION_TIME: 5.65392 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1489 PRECURSOR_MZ: 208.1339 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1490 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1491 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1492 NUM PEAKS: 3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1493 109.0651 1911986.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1494 151.1118 3833728.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1495 208.13309 173991.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1496 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1497 SCANNUMBER: 2984 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1498 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1499 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1500 FORMULA: C9H17N5S |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1501 INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1502 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1503 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1504 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1505 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1506 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1507 COMPOUND_NAME: Ametryn |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1508 RETENTION_TIME: 4.38309 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1509 PRECURSOR_MZ: 228.1282 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1510 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1511 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1512 NUM PEAKS: 15 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1513 85.05116 494786.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1514 91.03273 2410460.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1515 96.05421 57071.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1516 96.05572 4102907.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1517 102.03746 125646.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1518 110.04619 527391.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1519 113.08218 433234.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1520 116.0279 3479269.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1521 138.07761 1659836.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1522 140.09331 43027.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1523 144.05919 1428619.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1524 158.04967 1355067.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1525 184.06534 61690.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1526 186.08095 4152044.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1527 228.12772 94575.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1528 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1529 SCANNUMBER: 7002 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1530 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1531 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1532 FORMULA: C22H17N3O5 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1533 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1534 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1535 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1536 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1537 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1538 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1539 COMPOUND_NAME: Azoxystrobin |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1540 RETENTION_TIME: 6.9269 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1541 PRECURSOR_MZ: 404.1249 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1542 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1543 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1544 NUM PEAKS: 46 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1545 120.04499 298934.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1546 129.04543 475852.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1547 130.0406 263606.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1548 133.05293 386291.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1549 134.06076 1413032.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1550 141.04556 164042.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1551 143.06114 793237.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1552 145.02927 438571.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1553 145.0527 469026.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1554 155.06116 174099.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1555 156.04523 1265874.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1556 169.04019 657911.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1557 170.04799 171763.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1558 171.03239 360415.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1559 171.05582 571918.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1560 172.03992 1796369.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1561 173.04782 282353.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1562 177.05542 349400.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1563 182.04868 292236.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1564 182.0724 305597.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1565 183.05617 4029271.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1566 199.05089 723420.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1567 200.03506 1025293.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1568 201.04263 1807636.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1569 201.06636 510108.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1570 210.04311 1974682.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1571 210.0668 342264.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1572 211.05078 355209.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1573 216.06657 1168439.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1574 246.07988 182890.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1575 272.0834 1282380.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1576 273.06769 795436.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1577 273.0907 1168355.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1578 274.07443 221912.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1579 275.08304 260482.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1580 287.08322 453884.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1581 288.06744 172169.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1582 300.07855 1244681.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1583 301.08551 3241347.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1584 312.07855 219216.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1585 315.10245 205186.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1586 316.10916 292099.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1587 328.07382 3766201.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1588 329.08087 15964814.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1589 344.10461 2718360.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1590 372.10004 167044.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1591 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1592 SCANNUMBER: 7850 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1593 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1594 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1595 FORMULA: C20H23NO3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1596 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1597 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1598 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1599 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1600 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1601 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1602 COMPOUND_NAME: Benalaxyl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1603 RETENTION_TIME: 7.079875 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1604 PRECURSOR_MZ: 326.1756 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1605 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1606 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1607 NUM PEAKS: 8 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1608 91.05441 11560916.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1609 105.0702 367839.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1610 106.06546 647312.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1611 120.081 385637.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1612 121.08883 11501126.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1613 122.09673 517871.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1614 133.08878 546024.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1615 148.11217 23207426.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1616 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1617 SCANNUMBER: 6328 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1618 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1619 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1620 FORMULA: C18H12N2OCl2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1621 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1622 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1623 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1624 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1625 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1626 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1627 COMPOUND_NAME: Boscalid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1628 RETENTION_TIME: 6.811709 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1629 PRECURSOR_MZ: 343.0408 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1630 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1631 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1632 NUM PEAKS: 27 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1633 96.04461 588528.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1634 111.99506 131288.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1635 112.03961 562594.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1636 114.01087 183518.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1637 130.00558 256565.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1638 139.99011 1220289.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1639 152.06248 66998.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1640 216.08105 60699.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1641 227.07349 93814.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1642 228.08148 96430.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1643 229.08876 93365.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1644 230.03716 77307.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1645 238.04195 58994.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1646 242.08464 181011.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1647 243.09259 680474.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1648 244.09969 317520.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1649 253.07672 424600.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1650 254.08458 657164.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1651 264.05807 118437.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1652 270.07944 187992.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1653 271.08762 5868577.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1654 272.09424 5476461.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1655 279.0686 68522.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1656 289.05276 1245064.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1657 305.04871 107573.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1658 306.05643 72921.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1659 307.06335 2958245.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1660 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1661 SCANNUMBER: 2756 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1662 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1663 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1664 FORMULA: C12H16N2O3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1665 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1666 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1667 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1668 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1669 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1670 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1671 COMPOUND_NAME: Carbetamide |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1672 RETENTION_TIME: 3.923062 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1673 PRECURSOR_MZ: 237.1238 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1674 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1675 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1676 NUM PEAKS: 12 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1677 85.07622 86855.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1678 100.07591 86451.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1679 118.08654 1614784.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1680 120.04464 757563.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1681 126.01047 99599.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1682 138.05496 54640.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1683 144.06567 88684.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1684 164.0705 45687.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1685 192.0659 2143350.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1686 237.07993 102575.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1687 237.09068 314588.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1688 237.12401 187935.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1689 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1690 SCANNUMBER: 6914 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1691 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1692 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1693 FORMULA: C15H14N3O3Cl2F3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1694 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1695 SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1696 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1697 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1698 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1699 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1700 COMPOUND_NAME: Carfentrazone ethyl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1701 RETENTION_TIME: 6.898515 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1702 PRECURSOR_MZ: 412.045 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1703 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1704 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1705 NUM PEAKS: 75 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1706 87.03558 102938.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1707 92.03108 108928.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1708 140.99028 93612.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1709 168.00159 290200.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1710 168.98535 256214.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1711 169.00954 280404.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1712 169.99326 139258.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1713 176.0387 59605.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1714 176.96758 2472383.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1715 183.0123 267100.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1716 183.99632 81664.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1717 186.01216 91455.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1718 194.98845 136592.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1719 195.99637 326492.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1720 197.00471 52605.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1721 201.9623 154634.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1722 203.97847 447264.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1723 204.96245 1832179.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1724 206.02895 92544.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1725 207.03662 171674.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1726 209.02803 384802.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1727 209.99982 113563.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1728 211.00719 472507.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1729 212.01517 66934.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1730 213.00288 312895.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1731 214.01096 51013.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1732 215.02534 55407.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1733 220.9915 95557.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1734 221.97609 58129.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1735 222.00006 181469.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1736 223.00748 74723.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1737 223.9912 1241221.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1738 226.03568 99992.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1739 227.98999 56867.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1740 228.9734 154659.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1741 228.99759 849754.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1742 229.9576 291454.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1743 230.96507 364210.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1744 231.97353 309882.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1745 232.98094 634253.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1746 233.00957 190835.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1747 233.99303 64478.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1748 236.01566 50291.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1749 239.00291 79639.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1750 240.99757 4112806.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1751 242.00581 1279056.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1752 246.98367 100821.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1753 248.98016 83634.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1754 248.9865 48588.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1755 249.9944 112801.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1756 251.02658 84213.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1757 252.03403 720952.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1758 256.96869 464576.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1759 257.95212 120792.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1760 258.96021 600062.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1761 261.00433 486923.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1762 268.00449 56951.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1763 268.99277 70677.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1764 270.00082 107703.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1765 270.98462 439596.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1766 274.97897 367619.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1767 276.97476 4577284.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1768 280.02945 127558.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1769 282.0246 396042.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1770 284.96323 117220.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1771 288.01102 1894072.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1772 290.03122 319337.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1773 298.97946 85527.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1774 302.03137 2921622.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1775 303.0383 181158.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1776 316.00662 372285.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1777 318.00153 484008.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1778 320.04153 58056.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1779 338.00775 410316.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1780 345.99677 2618042.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1781 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1782 SCANNUMBER: 5260 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1783 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1784 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1785 FORMULA: C18H14N5O2BrCl2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1786 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1787 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1788 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1789 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1790 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1791 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1792 COMPOUND_NAME: Chlorantraniliprole |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1793 RETENTION_TIME: 6.589343 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1794 PRECURSOR_MZ: 481.9785 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1795 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1796 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1797 NUM PEAKS: 4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1798 283.92297 5735542.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1799 450.93774 4907420.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1800 463.96796 71876.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1801 481.97949 1501231.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1802 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1803 SCANNUMBER: 9818 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1804 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1805 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1806 FORMULA: C14H8N4Cl2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1807 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1808 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1809 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1810 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1811 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1812 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1813 COMPOUND_NAME: Clofentezine |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1814 RETENTION_TIME: 7.397017 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1815 PRECURSOR_MZ: 303.0207 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1816 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1817 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1818 NUM PEAKS: 5 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1819 92.0498 44376.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1820 102.03414 382179.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1821 120.04463 495630.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1822 130.04021 2783936.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1823 138.01057 2494447.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1824 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1825 SCANNUMBER: 5584 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1826 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1827 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1828 FORMULA: C14H15N3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1829 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1830 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1831 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1832 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1833 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1834 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1835 COMPOUND_NAME: Cyprodinil |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1836 RETENTION_TIME: 6.669806 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1837 PRECURSOR_MZ: 226.1346 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1838 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1839 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1840 NUM PEAKS: 68 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1841 89.03882 250501.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1842 91.05441 2917894.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1843 92.0498 1832571.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1844 92.06236 327913.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1845 93.0575 7935048.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1846 94.06544 551055.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1847 95.04928 1106686.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1848 104.04984 578815.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1849 105.04505 751939.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1850 106.06546 3348979.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1851 107.07314 366893.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1852 108.06842 996581.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1853 108.08108 5293585.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1854 109.0761 435067.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1855 110.06014 373109.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1856 115.0543 340655.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1857 116.0497 1136768.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1858 117.0574 936588.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1859 118.05279 3491518.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1860 118.06519 1243941.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1861 119.06059 3591314.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1862 123.09197 364628.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1863 124.07606 563904.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1864 130.06528 192669.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1865 131.06062 1377516.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1866 132.06825 1932161.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1867 133.07642 3211678.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1868 134.06033 753709.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1869 142.06525 584454.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1870 143.06068 1778669.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1871 143.07307 279220.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1872 144.05594 191195.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1873 144.08099 2104332.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1874 145.07616 882365.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1875 149.07127 251299.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1876 156.06825 169085.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1877 157.0762 329957.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1878 158.0838 181590.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1879 159.09198 963940.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1880 165.06998 303199.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1881 167.06058 287846.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1882 167.07332 1087973.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1883 168.06824 523675.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1884 168.08109 896186.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1885 169.07619 575896.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1886 170.0843 204211.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1887 171.09184 238779.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1888 181.07629 410526.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1889 182.08427 540213.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1890 182.09682 243307.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1891 183.07944 619682.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1892 183.09206 583441.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1893 184.08746 1461784.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1894 185.10789 904319.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1895 191.07323 180652.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1896 193.07642 1237200.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1897 194.08405 2240403.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1898 196.08698 270421.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1899 197.09528 430359.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1900 198.10313 664506.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1901 199.11044 212040.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1902 207.0918 1191559.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1903 208.10004 666594.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1904 209.10754 1644491.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1905 210.10275 4134248.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1906 211.11086 699261.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1907 224.1181 912227.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1908 226.13422 16374867.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1909 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1910 SCANNUMBER: 614 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1911 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1912 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1913 FORMULA: C6H10N6 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1914 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1915 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1916 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1917 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1918 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1919 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1920 COMPOUND_NAME: Cyromazine_1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1921 RETENTION_TIME: 0.7250975 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1922 PRECURSOR_MZ: 167.1043 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1923 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1924 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1925 NUM PEAKS: 9 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1926 85.05116 569181.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1927 108.05576 364390.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1928 110.0462 49797.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1929 125.08251 178192.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1930 127.07288 24861.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1931 139.07271 33973.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1932 150.0777 7345.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1933 151.07292 35146.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1934 167.10403 54669.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1935 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1936 SCANNUMBER: 946 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1937 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1938 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1939 FORMULA: C6H10N6 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1940 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1941 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1942 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1943 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1944 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1945 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1946 COMPOUND_NAME: Cyromazine_2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1947 RETENTION_TIME: 1.057777 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1948 PRECURSOR_MZ: 167.1043 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1949 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1950 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1951 NUM PEAKS: 12 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1952 85.05095 323769.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1953 100.08693 5287.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1954 108.05576 223896.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1955 110.0462 30873.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1956 112.06189 4105.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1957 125.08213 95867.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1958 127.07288 11228.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1959 139.07271 22781.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1960 150.0777 3986.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1961 151.07292 16833.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1962 155.01868 3272.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1963 167.10403 33800.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1964 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1965 SCANNUMBER: 7508 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1966 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1967 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1968 FORMULA: C19H22N2O3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1969 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1970 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1971 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1972 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1973 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1974 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1975 COMPOUND_NAME: Dimoxystrobin |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1976 RETENTION_TIME: 7.042906 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1977 PRECURSOR_MZ: 327.1716 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1978 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1979 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1980 NUM PEAKS: 25 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1981 89.03882 267042.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1982 91.05465 1177860.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1983 92.05786 587003.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1984 106.06546 63219.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1985 116.0497 4287725.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1986 117.0574 207058.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1987 118.06553 62777.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1988 121.06523 72575.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1989 121.08883 992075.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1990 122.09238 613096.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1991 134.06033 559976.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1992 135.08092 79495.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1993 148.07639 58182.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1994 148.11266 1671042.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1995 149.10986 53924.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1996 149.11572 1649040.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1997 178.0778 129475.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1998 180.08119 207313.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
1999 193.10162 104706.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2000 194.09711 110382.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2001 195.10469 223024.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2002 221.09647 105352.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2003 222.09152 46935.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2004 222.10396 66419.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2005 223.09956 719508.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2006 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2007 SCANNUMBER: 11226 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2008 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2009 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2010 FORMULA: C20H22N2O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2011 INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2012 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2013 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2014 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2015 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2016 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2017 COMPOUND_NAME: Fenazaquin |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2018 RETENTION_TIME: 7.977267 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2019 PRECURSOR_MZ: 307.1813 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2020 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2021 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2022 NUM PEAKS: 14 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2023 91.05441 199112.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2024 103.05439 73599.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2025 104.04984 64148.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2026 105.0702 917430.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2027 117.06997 181158.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2028 119.0857 712865.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2029 121.10135 76811.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2030 130.02905 143777.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2031 131.08598 2116571.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2032 133.10155 485868.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2033 145.10149 85536.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2034 146.10915 4833104.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2035 147.05551 4215618.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2036 161.13255 3701806.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2037 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2038 SCANNUMBER: 5614 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2039 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2040 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2041 FORMULA: C14H17NO2Cl2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2042 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2043 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2044 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2045 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2046 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2047 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2048 COMPOUND_NAME: Fenhexamid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2049 RETENTION_TIME: 6.679342 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2050 PRECURSOR_MZ: 302.0717 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2051 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2052 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2053 NUM PEAKS: 6 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2054 95.01299 111399.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2055 97.10134 4001007.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2056 142.00574 470488.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2057 143.0134 1124724.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2058 177.98218 162637.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2059 302.0708 49250.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2060 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2061 SCANNUMBER: 10879 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2062 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2063 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2064 FORMULA: C24H27N3O4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2065 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2066 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2067 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2068 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2069 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2070 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2071 COMPOUND_NAME: Fenpyroximate |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2072 RETENTION_TIME: 7.825895 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2073 PRECURSOR_MZ: 422.2081 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2074 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2075 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2076 NUM PEAKS: 90 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2077 91.04206 117996.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2078 91.05465 106024.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2079 92.0498 87696.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2080 93.05774 260654.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2081 94.04169 108699.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2082 95.04953 62385.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2083 95.06073 350683.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2084 96.06861 923552.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2085 104.04984 232471.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2086 106.06546 218843.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2087 107.02439 77423.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2088 107.04966 430579.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2089 109.04004 148437.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2090 110.0716 266167.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2091 111.05566 267693.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2092 112.06348 143921.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2093 113.07121 165810.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2094 117.05774 475621.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2095 118.06553 207059.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2096 121.0638 98676.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2097 121.07632 211577.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2098 122.07175 1015735.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2099 123.05569 588803.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2100 124.05084 136544.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2101 129.05762 234973.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2102 130.06567 646047.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2103 131.06102 64470.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2104 131.07352 162979.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2105 132.04504 124496.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2106 132.06866 204911.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2107 135.04469 1656891.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2108 136.05099 82782.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2109 137.05911 95506.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2110 138.06671 5569473.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2111 139.0507 103856.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2112 141.05769 86459.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2113 142.05298 63910.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2114 142.0657 196862.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2115 143.06068 233150.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2116 143.07355 214610.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2117 144.0448 925002.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2118 144.06847 64229.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2119 144.08099 258802.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2120 145.0527 116335.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2121 145.06537 86828.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2122 145.07661 796518.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2123 146.06033 143788.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2124 146.08401 227348.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2125 155.04976 327910.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2126 155.06065 279544.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2127 156.06877 75745.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2128 157.05295 67758.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2129 157.0614 631707.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2130 157.0762 440265.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2131 158.06033 63862.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2132 158.08434 1135306.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2133 159.06828 1092296.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2134 159.09198 191557.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2135 160.07613 68662.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2136 169.07677 248853.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2137 170.06049 475510.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2138 170.0843 65958.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2139 171.05582 124587.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2140 171.09184 186652.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2141 172.07626 63322.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2142 172.08717 90299.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2143 173.07166 613565.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2144 174.07939 186701.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2145 174.10281 124566.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2146 183.0555 60224.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2147 185.0714 282332.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2148 186.05576 83272.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2149 186.10275 837404.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2150 187.08711 307005.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2151 187.11115 179545.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2152 188.08208 68182.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2153 188.09454 56664.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2154 189.10245 172485.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2155 197.0715 161124.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2156 198.07919 265419.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2157 199.07426 148687.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2158 199.08707 368116.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2159 200.08215 638373.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2160 201.10309 239504.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2161 202.09793 790032.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2162 214.09836 4878472.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2163 215.10576 1548726.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2164 230.09335 285190.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2165 231.10078 772223.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2166 366.14682 271014.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2167 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2168 SCANNUMBER: 1609 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2169 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2170 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2171 FORMULA: C9H6N3OF3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2172 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2173 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2174 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2175 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2176 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2177 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2178 COMPOUND_NAME: Flonicamid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2179 RETENTION_TIME: 1.603478 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2180 PRECURSOR_MZ: 230.054 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2181 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2182 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2183 NUM PEAKS: 22 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2184 98.04052 1513015.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2185 101.01998 130358.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2186 126.03515 270418.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2187 128.0309 1130827.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2188 129.03873 894240.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2189 134.04785 187862.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2190 135.03584 106359.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2191 136.04333 85854.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2192 140.03102 72212.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2193 144.02579 576288.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2194 146.02148 1739781.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2195 147.02966 723489.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2196 148.03722 5717933.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2197 153.04604 178370.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2198 155.04199 750642.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2199 156.02586 62411.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2200 164.03217 431199.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2201 174.01654 1374723.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2202 175.0481 152887.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2203 176.0318 1685318.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2204 183.0369 1014810.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2205 203.04269 761411.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2206 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2207 SCANNUMBER: 7721 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2208 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2209 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2210 FORMULA: C21H16N4O5ClF |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2211 INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2212 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2213 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2214 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2215 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2216 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2217 COMPOUND_NAME: Fluoxastrobin |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2218 RETENTION_TIME: 7.061409 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2219 PRECURSOR_MZ: 459.0882 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2220 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2221 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2222 NUM PEAKS: 85 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2223 90.03426 262008.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2224 93.0339 81235.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2225 95.04953 126363.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2226 104.04984 132927.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2227 105.04505 96553.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2228 106.02911 119639.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2229 111.04436 132213.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2230 118.05279 109270.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2231 119.03689 143696.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2232 120.04464 501451.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2233 122.04026 150489.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2234 129.01041 330269.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2235 129.04503 292390.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2236 130.02905 326516.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2237 130.04021 649052.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2238 132.04463 118853.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2239 134.04034 93930.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2240 138.011 2207225.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2241 138.99483 184424.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2242 139.00627 992155.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2243 144.03229 102927.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2244 145.04005 956703.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2245 150.03526 1178492.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2246 151.00616 106379.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2247 154.04019 85122.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2248 157.04028 88434.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2249 159.036 96008.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2250 160.02722 141264.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2251 160.04352 103289.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2252 161.03488 323066.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2253 162.03548 140596.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2254 162.04268 203634.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2255 162.0554 114359.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2256 163.00633 194952.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2257 163.05046 168483.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2258 164.03441 768408.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2259 168.00159 464518.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2260 170.03549 190735.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2261 175.03069 390492.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2262 176.0387 156295.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2263 178.02998 1064297.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2264 179.00104 397625.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2265 183.99632 171687.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2266 188.03847 7591765.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2267 188.05785 92062.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2268 189.04591 91704.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2269 190.04181 129380.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2270 191.02574 180590.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2271 202.04166 121581.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2272 205.04123 347646.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2273 205.06093 241613.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2274 214.00674 231209.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2275 214.0412 97985.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2276 216.05721 78878.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2277 218.03612 98376.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2278 223.00748 102872.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2279 223.9912 115573.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2280 225.05933 90781.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2281 228.04449 112509.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2282 229.02827 136264.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2283 230.03622 724472.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2284 240.04454 142077.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2285 241.05283 128789.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2286 244.05261 88750.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2287 246.0312 274116.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2288 251.06181 83031.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2289 252.06947 77596.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2290 255.03178 103007.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2291 257.04721 91609.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2292 266.01273 226670.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2293 274.06223 117152.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2294 277.06509 115503.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2295 278.07285 221625.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2296 279.05734 137186.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2297 280.06467 243149.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2298 304.0531 127719.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2299 306.0679 3047910.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2300 313.04251 87383.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2301 315.03339 303129.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2302 318.06851 266951.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2303 331.0636 304000.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2304 340.02972 444209.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2305 342.04449 118004.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2306 367.03973 216560.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2307 383.03424 104628.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2308 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2309 SCANNUMBER: 3979 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2310 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2311 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2312 FORMULA: C17H16NO2F3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2313 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2314 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2315 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2316 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2317 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2318 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2319 COMPOUND_NAME: Flutolanil |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2320 RETENTION_TIME: 6.193638 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2321 PRECURSOR_MZ: 324.1214 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2322 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2323 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2324 NUM PEAKS: 12 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2325 111.04436 4020810.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2326 121.03985 3392917.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2327 130.02905 2402830.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2328 145.02599 877135.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2329 166.06538 168609.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2330 173.02094 3306207.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2331 194.0601 203214.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2332 214.06641 383897.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2333 222.05511 217155.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2334 242.05533 161728.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2335 242.06139 15929322.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2336 262.06796 878870.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2337 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2338 SCANNUMBER: 3970 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2339 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2340 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2341 FORMULA: C17H19NO4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2342 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2343 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2344 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2345 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2346 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2347 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2348 COMPOUND_NAME: Furalaxyl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2349 RETENTION_TIME: 6.193638 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2350 PRECURSOR_MZ: 302.1392 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2351 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2352 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2353 NUM PEAKS: 1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2354 95.01299 22120298.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2355 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2356 SCANNUMBER: 2732 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2357 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2358 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2359 FORMULA: C14H14N2OCl2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2360 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2361 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2362 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2363 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2364 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2365 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2366 COMPOUND_NAME: Imazalil |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2367 RETENTION_TIME: 3.913752 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2368 PRECURSOR_MZ: 297.0566 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2369 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2370 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2371 NUM PEAKS: 17 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2372 102.04659 83349.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2373 109.0761 370634.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2374 122.99966 169161.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2375 129.07021 173674.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2376 137.01562 175055.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2377 138.02319 151710.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2378 141.0703 676682.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2379 149.01559 103927.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2380 150.02344 201572.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2381 158.97626 8128112.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2382 164.03893 173925.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2383 172.99223 1736974.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2384 175.03131 122074.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2385 176.0387 901695.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2386 186.97179 139839.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2387 200.98682 142186.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2388 255.00883 411510.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2389 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2390 SCANNUMBER: 2109 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2391 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2392 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2393 FORMULA: C9H10N5O2Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2394 INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2395 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2396 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2397 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2398 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2399 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2400 COMPOUND_NAME: Imidacloprid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2401 RETENTION_TIME: 3.079668 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2402 PRECURSOR_MZ: 256.0602 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2403 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2404 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2405 NUM PEAKS: 36 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2406 99.05553 45726.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2407 105.04505 49039.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2408 106.06546 54345.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2409 107.06065 64812.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2410 113.00283 42520.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2411 119.04804 44604.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2412 119.06059 69901.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2413 120.05593 48869.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2414 126.01085 269914.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2415 127.01869 53555.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2416 128.02625 263416.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2417 131.06062 65155.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2418 132.05562 39478.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2419 133.06364 158210.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2420 133.076 126641.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2421 134.07159 138270.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2422 141.02173 133666.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2423 146.05891 66316.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2424 146.0717 317182.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2425 147.06651 418911.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2426 148.08702 165957.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2427 158.07153 211685.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2428 159.06667 39062.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2429 159.07906 265140.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2430 166.01717 43422.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2431 167.03738 137027.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2432 173.08266 507123.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2433 174.09048 481291.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2434 175.09782 2784924.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2435 180.03256 49532.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2436 181.02791 160573.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2437 191.09306 100802.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2438 194.04849 73037.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2439 208.05171 91411.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2440 209.05724 1316587.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2441 209.05885 3531093.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2442 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2443 SCANNUMBER: 7168 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2444 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2445 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2446 FORMULA: C23H22NO4Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2447 INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2448 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2449 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2450 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2451 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2452 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2453 COMPOUND_NAME: Mandipropamid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2454 RETENTION_TIME: 6.964275 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2455 PRECURSOR_MZ: 412.1314 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2456 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2457 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2458 NUM PEAKS: 5 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2459 204.10207 530532.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2460 328.11053 16472820.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2461 356.10495 7175862.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2462 412.04471 215694.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2463 412.13226 2828841.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2464 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2465 SCANNUMBER: 7089 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2466 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2467 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2468 FORMULA: C14H13N3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2469 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2470 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2471 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2472 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2473 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2474 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2475 COMPOUND_NAME: Mepanipyrim |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2476 RETENTION_TIME: 6.936112 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2477 PRECURSOR_MZ: 224.1185 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2478 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2479 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2480 NUM PEAKS: 102 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2481 89.03882 517274.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2482 90.03403 2492239.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2483 91.04182 279822.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2484 91.05441 689902.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2485 92.0498 1156467.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2486 93.0575 1581720.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2487 94.04169 907699.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2488 94.06544 4247548.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2489 95.04928 7648441.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2490 96.04461 836099.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2491 104.04984 9863130.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2492 105.04505 4799141.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2493 105.05748 280682.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2494 106.05285 481449.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2495 106.06546 21345988.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2496 107.06065 1636304.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2497 107.07314 792818.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2498 115.05464 3041902.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2499 116.0497 1214108.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2500 117.0574 623912.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2501 118.05279 352181.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2502 118.06553 2089902.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2503 119.06059 6016274.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2504 121.07632 4716914.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2505 122.06017 546355.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2506 124.07606 570495.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2507 128.04958 351035.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2508 128.06239 268794.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2509 129.04503 342815.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2510 129.05762 223642.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2511 129.07021 809903.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2512 130.04021 505143.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2513 130.05293 226615.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2514 130.06528 631733.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2515 131.06062 6745162.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2516 132.06825 1922003.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2517 139.05466 759207.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2518 139.08679 888214.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2519 140.0497 2660486.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2520 141.05769 432867.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2521 142.06525 4535240.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2522 143.06068 6551342.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2523 143.07307 827696.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2524 146.06033 239932.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2525 146.0717 582762.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2526 147.07945 1981982.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2527 149.07127 472905.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2528 152.06248 907036.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2529 153.06992 747588.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2530 154.06532 634466.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2531 155.06065 477098.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2532 156.06825 343240.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2533 156.08081 938982.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2534 157.0762 689823.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2535 157.08888 215289.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2536 158.08434 241364.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2537 159.09198 967686.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2538 160.07613 1334605.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2539 165.05745 274138.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2540 166.06538 1659086.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2541 167.06058 783829.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2542 167.07332 1978108.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2543 168.06824 5290008.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2544 168.08109 220063.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2545 169.06438 286507.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2546 169.07619 592750.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2547 170.0968 225887.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2548 178.06569 490619.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2549 179.06082 272597.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2550 179.07304 1573880.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2551 180.08119 4503916.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2552 181.07629 4276790.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2553 181.08871 558180.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2554 182.08427 8178091.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2555 182.09682 299282.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2556 183.07944 1118528.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2557 183.09206 3652070.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2558 184.08746 3084619.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2559 184.09952 366883.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2560 185.0714 378043.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2561 190.06572 671329.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2562 191.06046 256444.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2563 191.07323 287427.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2564 192.06876 5238670.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2565 193.07642 340761.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2566 194.0717 335171.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2567 194.08405 455850.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2568 195.09225 1664615.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2569 196.0995 1003846.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2570 197.09528 319437.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2571 197.10789 734438.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2572 205.07669 7605397.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2573 206.08452 12079029.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2574 207.0798 627312.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2575 207.0918 5892684.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2576 208.08714 6327165.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2577 208.09923 895713.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2578 209.09537 7619410.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2579 221.09558 532629.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2580 222.10307 5281894.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2581 223.11121 2054946.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2582 224.119 13923746.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2583 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2584 SCANNUMBER: 1471 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2585 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2586 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2587 FORMULA: C7H14N4O3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2588 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2589 SMILES: CN=C(NN(=O)=O)NCC1COCC1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2590 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2591 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2592 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2593 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2594 COMPOUND_NAME: Dinotefuran |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2595 RETENTION_TIME: 1.502809 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2596 PRECURSOR_MZ: 203.1141 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2597 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2598 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2599 NUM PEAKS: 13 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2600 87.07939 212770.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2601 100.0872 147065.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2602 101.09495 14292.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2603 112.08705 103076.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2604 113.09509 522233.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2605 114.10273 536607.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2606 127.11057 50518.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2607 128.11842 69200.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2608 129.08989 1106553.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2609 129.12611 128089.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2610 157.12112 345152.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2611 173.11627 46987.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2612 203.11415 399504.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2613 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2614 SCANNUMBER: 8648 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2615 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2616 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2617 FORMULA: C24H16N4O2F6 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2618 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2619 SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2620 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2621 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2622 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2623 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2624 COMPOUND_NAME: Metaflumizone |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2625 RETENTION_TIME: 7.19479 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2626 PRECURSOR_MZ: 507.1251 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2627 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2628 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2629 NUM PEAKS: 33 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2630 89.03882 112603.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2631 92.0498 159120.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2632 93.0575 96261.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2633 110.06045 137716.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2634 116.0497 2188022.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2635 128.04958 82526.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2636 159.04192 72170.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2637 171.04201 111513.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2638 174.05289 67561.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2639 176.03242 127986.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2640 177.04025 145377.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2641 178.04784 4081576.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2642 190.065 44917.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2643 191.07323 105042.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2644 204.02695 55744.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2645 218.08452 1276107.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2646 219.09236 53088.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2647 220.05638 42611.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2648 221.05324 329863.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2649 233.05731 59799.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2650 238.06659 64784.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2651 240.06252 447032.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2652 245.07082 222043.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2653 247.06392 273902.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2654 247.06705 1414469.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2655 260.0687 348712.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2656 267.07318 2569566.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2657 273.06406 84541.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2658 273.07617 78440.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2659 286.07156 143270.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2660 287.07932 2154516.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2661 288.0871 575359.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2662 330.08609 207585.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2663 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2664 SCANNUMBER: 3592 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2665 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2666 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2667 FORMULA: C15H21NO4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2668 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2669 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2670 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2671 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2672 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2673 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2674 COMPOUND_NAME: Metalaxyl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2675 RETENTION_TIME: 5.550616 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2676 PRECURSOR_MZ: 280.1547 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2677 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2678 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2679 NUM PEAKS: 24 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2680 91.05441 81742.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2681 105.06991 446715.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2682 117.0574 85397.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2683 118.06519 181419.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2684 119.0857 203031.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2685 120.081 86040.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2686 121.08883 168662.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2687 130.06528 459915.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2688 131.0731 294735.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2689 132.08089 1629425.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2690 133.08878 1053467.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2691 134.09659 2186175.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2692 144.08099 390383.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2693 145.08881 2412390.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2694 146.09682 729220.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2695 147.10434 123350.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2696 148.11217 2255058.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2697 150.09151 223495.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2698 158.0966 105904.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2699 160.11201 8036024.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2700 162.12798 1800051.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2701 164.10716 139534.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2702 192.13879 614235.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2703 220.13348 136200.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2704 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2705 SCANNUMBER: 4181 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2706 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2707 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2708 FORMULA: C15H17N4Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2709 INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2710 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2711 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2712 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2713 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2714 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2715 COMPOUND_NAME: Myclobutanil |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2716 RETENTION_TIME: 6.259462 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2717 PRECURSOR_MZ: 289.1221 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2718 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2719 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2720 NUM PEAKS: 18 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2721 89.03882 46919.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2722 98.99973 29039.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2723 115.05431 84807.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2724 116.06212 93918.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2725 125.01308 47666.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2726 125.01533 2894088.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2727 128.04958 45144.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2728 130.06528 66651.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2729 137.01562 42490.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2730 149.01559 47429.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2731 150.0106 90969.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2732 151.03107 531808.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2733 153.06992 32172.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2734 164.02652 222253.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2735 166.04185 38601.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2736 168.09337 31175.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2737 175.03131 41390.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2738 178.04208 93247.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2739 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2740 SCANNUMBER: 3029 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2741 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2742 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2743 FORMULA: C14H18N2O4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2744 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2745 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2746 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2747 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2748 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2749 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2750 COMPOUND_NAME: Oxadixyl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2751 RETENTION_TIME: 4.402048 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2752 PRECURSOR_MZ: 279.1344 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2753 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2754 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2755 NUM PEAKS: 7 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2756 102.05517 448694.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2757 132.08089 139055.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2758 133.08878 111093.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2759 160.07613 49235.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2760 192.10234 94587.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2761 219.11325 4470994.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2762 279.13367 216370.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2763 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2764 SCANNUMBER: 7968 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2765 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2766 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2767 FORMULA: C15H16N3O2Cl3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2768 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2769 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2770 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2771 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2772 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2773 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2774 COMPOUND_NAME: Prochloraz |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2775 RETENTION_TIME: 7.089308 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2776 PRECURSOR_MZ: 376.0388 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2777 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2778 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2779 NUM PEAKS: 3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2780 265.95453 2776909.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2781 308.00125 53942956.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2782 376.03964 3704219.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2783 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2784 SCANNUMBER: 2214 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2785 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2786 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2787 FORMULA: C10H19N5O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2788 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2789 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2790 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2791 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2792 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2793 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2794 COMPOUND_NAME: Prometon_1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2795 RETENTION_TIME: 3.185351 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2796 PRECURSOR_MZ: 226.1667 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2797 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2798 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2799 NUM PEAKS: 16 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2800 85.05116 254026.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2801 85.07622 1248785.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2802 86.03511 7693232.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2803 96.05572 2045746.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2804 97.03974 2776563.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2805 99.06665 1175450.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2806 100.05066 9824308.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2807 110.04619 496522.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2808 110.0716 223643.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2809 114.06643 4195590.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2810 128.08185 3094754.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2811 138.07761 783556.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2812 142.07253 19868644.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2813 168.0881 278497.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2814 170.10394 12296676.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2815 184.11964 1858746.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2816 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2817 SCANNUMBER: 2376 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2818 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2819 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2820 FORMULA: C10H19N5O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2821 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2822 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2823 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2824 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2825 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2826 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2827 COMPOUND_NAME: Prometon_2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2828 RETENTION_TIME: 3.288845 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2829 PRECURSOR_MZ: 226.1663 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2830 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2831 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2832 NUM PEAKS: 22 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2833 85.05116 203704.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2834 85.07622 1795800.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2835 86.03511 4360152.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2836 96.05572 3992152.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2837 97.03974 3296917.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2838 99.06665 489124.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2839 100.05066 11922340.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2840 110.04619 311190.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2841 110.0716 143123.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2842 113.0825 152844.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2843 114.06643 5615716.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2844 125.0461 170765.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2845 127.09787 169642.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2846 128.08185 4145137.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2847 129.0112 167032.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2848 138.07761 953215.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2849 142.07253 8482599.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2850 153.07755 208846.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2851 168.0881 343548.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2852 170.10394 12923365.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2853 184.11964 137608.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2854 226.16615 243943.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2855 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2856 SCANNUMBER: 1328 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2857 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2858 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2859 FORMULA: C10H11N5O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2860 INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2861 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2862 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2863 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2864 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2865 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2866 COMPOUND_NAME: Pymetrozine |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2867 RETENTION_TIME: 1.373368 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2868 PRECURSOR_MZ: 218.1044 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2869 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2870 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2871 NUM PEAKS: 2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2872 96.04461 383408.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2873 105.04506 15166273.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2874 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2875 SCANNUMBER: 3243 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2876 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2877 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2878 FORMULA: C13H15NO2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2879 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2880 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2881 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2882 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2883 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2884 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2885 COMPOUND_NAME: Pyracarbolid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2886 RETENTION_TIME: 4.72542 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2887 PRECURSOR_MZ: 218.1182 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2888 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2889 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2890 NUM PEAKS: 8 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2891 92.04956 222486.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2892 95.04928 559755.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2893 97.02871 2882447.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2894 97.06489 514552.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2895 105.04477 279492.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2896 107.04936 2653095.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2897 115.03907 949155.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2898 125.05998 14590636.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2899 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2900 SCANNUMBER: 3684 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2901 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2902 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2903 FORMULA: C12H13N3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2904 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2905 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2906 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2907 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2908 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2909 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2910 COMPOUND_NAME: Pyrimethanil |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2911 RETENTION_TIME: 5.598423 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2912 PRECURSOR_MZ: 200.1186 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2913 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2914 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2915 NUM PEAKS: 43 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2916 91.05441 269141.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2917 92.0498 1006183.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2918 93.0575 798806.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2919 95.04928 864623.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2920 105.04505 538940.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2921 107.06065 6806452.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2922 115.05464 651194.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2923 116.0497 189558.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2924 117.0574 297627.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2925 118.05279 470418.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2926 118.06519 941436.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2927 119.06059 1862863.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2928 125.07124 2658422.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2929 129.07021 373721.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2930 131.06062 510426.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2931 132.08089 163131.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2932 139.05466 180641.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2933 140.0497 332716.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2934 141.05769 348146.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2935 142.06525 1271766.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2936 143.06068 2584610.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2937 143.07307 643411.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2938 154.06532 150404.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2939 155.06065 150810.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2940 156.06825 358067.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2941 156.08081 843618.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2942 158.08434 235445.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2943 158.0966 250403.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2944 159.09198 1057014.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2945 166.06538 692025.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2946 167.07332 885398.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2947 168.06824 6869380.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2948 173.10771 334158.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2949 173.50755 193551.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2950 181.07629 2021052.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2951 182.08163 471666.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2952 182.08427 7602030.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2953 183.09206 8147444.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2954 184.08679 232595.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2955 185.09505 609372.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2956 198.10313 499158.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2957 199.11044 154902.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2958 200.11862 13352280.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2959 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2960 SCANNUMBER: 10159 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2961 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2962 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2963 FORMULA: C20H19NO3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2964 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2965 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2966 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2967 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2968 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2969 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2970 COMPOUND_NAME: Pyriproxyfen |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2971 RETENTION_TIME: 7.483148 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2972 PRECURSOR_MZ: 322.1441 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2973 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2974 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2975 NUM PEAKS: 21 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2976 91.05465 1995486.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2977 95.04953 2794273.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2978 96.04461 57722984.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2979 105.04505 1487815.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2980 105.0702 2138528.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2981 115.05464 2166874.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2982 119.04944 13154060.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2983 128.06239 2789226.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2984 129.07021 18069414.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2985 133.06531 2250340.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2986 134.07285 5007071.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2987 141.07028 4802710.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2988 153.07043 578116.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2989 155.06065 601649.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2990 157.06509 3489445.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2991 170.07298 834102.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2992 181.06517 682957.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2993 185.05991 13867037.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2994 186.06801 602621.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2995 194.07315 653455.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2996 199.07576 804230.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2997 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2998 SCANNUMBER: 5448 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
2999 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3000 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3001 FORMULA: C17H19NO2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3002 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3003 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3004 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3005 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3006 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3007 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3008 COMPOUND_NAME: Mepronil |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3009 RETENTION_TIME: 6.63015 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3010 PRECURSOR_MZ: 270.1492 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3011 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3012 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3013 NUM PEAKS: 8 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3014 91.05465 4818532.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3015 107.04936 268915.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3016 108.0449 232011.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3017 109.0651 1528311.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3018 111.04436 177960.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3019 119.04979 16405699.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3020 119.0592 353581.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3021 136.03949 166339.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3022 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3023 SCANNUMBER: 3190 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3024 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3025 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3026 FORMULA: C18H35NO2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3027 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3028 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3029 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3030 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3031 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3032 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3033 COMPOUND_NAME: Spiroxamine_2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3034 RETENTION_TIME: 4.628222 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3035 PRECURSOR_MZ: 298.2747 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3036 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3037 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3038 NUM PEAKS: 4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3039 100.11219 10585697.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3040 102.09142 415934.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3041 126.12786 286929.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3042 144.13857 10367585.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3043 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3044 SCANNUMBER: 8797 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3045 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3046 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3047 FORMULA: C18H24N3OCl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3048 INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3049 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3050 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3051 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3052 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3053 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3054 COMPOUND_NAME: Tebufenpyrad |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3055 RETENTION_TIME: 7.223254 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3056 PRECURSOR_MZ: 334.1692 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3057 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3058 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3059 NUM PEAKS: 17 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3060 90.01088 682936.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3061 91.05441 694638.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3062 105.0702 2926113.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3063 107.08593 482744.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3064 117.02172 17275010.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3065 117.06997 1213127.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3066 119.0857 4335492.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3067 130.02946 271510.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3068 131.08559 179894.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3069 132.09351 4494128.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3070 145.05318 15327344.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3071 145.10149 224176.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3072 147.11679 8812113.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3073 171.03239 1499108.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3074 188.05853 456215.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3075 200.05861 396435.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3076 334.16821 933979.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3077 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3078 SCANNUMBER: 2214 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3079 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3080 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3081 FORMULA: C10H19N5O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3082 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3083 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3084 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3085 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3086 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3087 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3088 COMPOUND_NAME: Terbumeton_1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3089 RETENTION_TIME: 3.185351 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3090 PRECURSOR_MZ: 226.1667 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3091 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3092 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3093 NUM PEAKS: 16 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3094 85.05116 254026.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3095 85.07622 1248785.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3096 86.03511 7693232.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3097 96.05572 2045746.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3098 97.03974 2776563.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3099 99.06665 1175450.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3100 100.05066 9824308.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3101 110.04619 496522.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3102 110.0716 223643.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3103 114.06643 4195590.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3104 128.08185 3094754.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3105 138.07761 783556.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3106 142.07253 19868644.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3107 168.0881 278497.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3108 170.10394 12296676.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3109 184.11964 1858746.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3110 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3111 SCANNUMBER: 2376 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3112 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3113 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3114 FORMULA: C10H19N5O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3115 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3116 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3117 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3118 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3119 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3120 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3121 COMPOUND_NAME: Terbumeton_2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3122 RETENTION_TIME: 3.288845 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3123 PRECURSOR_MZ: 226.1663 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3124 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3125 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3126 NUM PEAKS: 22 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3127 85.05116 203704.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3128 85.07622 1795800.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3129 86.03511 4360152.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3130 96.05572 3992152.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3131 97.03974 3296917.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3132 99.06665 489124.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3133 100.05066 11922340.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3134 110.04619 311190.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3135 110.0716 143123.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3136 113.0825 152844.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3137 114.06643 5615716.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3138 125.0461 170765.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3139 127.09787 169642.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3140 128.08185 4145137.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3141 129.0112 167032.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3142 138.07761 953215.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3143 142.07253 8482599.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3144 153.07755 208846.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3145 168.0881 343548.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3146 170.10394 12923365.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3147 184.11964 137608.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3148 226.16615 243943.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3149 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3150 SCANNUMBER: 4753 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3151 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3152 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3153 FORMULA: C14H16N3O2Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3154 INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3155 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3156 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3157 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3158 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3159 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3160 COMPOUND_NAME: Triadimefon |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3161 RETENTION_TIME: 6.495691 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3162 PRECURSOR_MZ: 294.101 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3163 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3164 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3165 NUM PEAKS: 34 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3166 91.05441 220380.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3167 93.03366 110759.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3168 94.04145 226678.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3169 95.04928 293143.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3170 98.99973 2161492.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3171 103.03109 47635.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3172 105.04505 158971.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3173 107.04936 77343.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3174 109.0651 56624.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3175 110.03504 91263.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3176 110.99978 78358.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3177 111.04436 239293.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3178 113.0154 1133437.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3179 119.04944 129126.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3180 119.06059 60561.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3181 120.05734 170448.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3182 121.03985 123630.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3183 125.01533 88037.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3184 126.99488 4331208.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3185 127.03099 234800.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3186 129.01041 2984985.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3187 133.10155 53571.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3188 137.01562 52817.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3189 139.00583 1903109.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3190 141.0105 4051184.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3191 146.07265 75724.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3192 147.08089 154110.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3193 155.02592 1609516.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3194 159.02092 270169.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3195 161.09631 105167.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3196 173.50877 58953.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3197 175.07544 124355.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3198 190.09877 46793.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3199 197.073 124633.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3200 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3201 SCANNUMBER: 8085 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3202 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3203 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3204 FORMULA: C20H19N2O4F3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3205 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3206 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3207 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3208 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3209 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3210 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3211 COMPOUND_NAME: Trifloxystrobin |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3212 RETENTION_TIME: 7.117416 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3213 PRECURSOR_MZ: 409.1378 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3214 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3215 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3216 NUM PEAKS: 20 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3217 89.03905 311273.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3218 91.05465 552137.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3219 105.07049 281496.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3220 116.05004 3644672.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3221 117.05774 1059431.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3222 118.06553 996646.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3223 119.04944 261371.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3224 130.06567 752094.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3225 131.07352 3968814.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3226 132.04504 549533.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3227 132.08128 1313192.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3228 134.06033 476020.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3229 145.02644 9201794.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3230 146.06033 1786913.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3231 147.06844 435652.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3232 161.0475 625467.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3233 163.03706 449951.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3234 173.03255 3885334.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3235 186.05302 16153518.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3236 206.08214 362046.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3237 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3238 SCANNUMBER: 7511 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3239 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3240 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3241 FORMULA: C14H16Cl3NO2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3242 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3243 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3244 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3245 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3246 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3247 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3248 COMPOUND_NAME: Zoxamide |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3249 RETENTION_TIME: 7.042906 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3250 PRECURSOR_MZ: 336.0327 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3251 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3252 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3253 NUM PEAKS: 7 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3254 122.99966 189624.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3255 158.97681 2350836.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3256 160.99211 84080.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3257 176.98717 132424.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3258 186.97179 7551578.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3259 186.98138 1310863.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3260 203.99802 105210.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3261 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3262 SCANNUMBER: 10658 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3263 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3264 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3265 FORMULA: C15H8NOCl2F |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3266 INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3267 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3268 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3269 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3270 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3271 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3272 COMPOUND_NAME: Quinoxyfen |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3273 RETENTION_TIME: 7.693292 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3274 PRECURSOR_MZ: 308.0046 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3275 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3276 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3277 NUM PEAKS: 28 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3278 113.04024 951160.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3279 123.00003 519051.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3280 123.03591 2234640.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3281 133.05254 505534.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3282 150.01109 1173838.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3283 162.01112 4388227.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3284 168.02145 1536952.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3285 178.01723 957090.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3286 183.97221 586345.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3287 184.97952 1042789.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3288 196.98022 34758736.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3289 209.06372 991608.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3290 210.0717 743797.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3291 212.97452 543051.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3292 213.98238 16892596.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3293 217.02182 350576.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3294 219.02536 368183.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3295 225.03487 908834.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3296 237.05934 2476225.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3297 238.06659 390133.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3298 244.03317 3467599.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3299 245.04095 5069296.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3300 253.02917 653474.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3301 254.03786 417640.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3302 272.02798 14312807.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3303 280.00934 1380984.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3304 287.99789 1053238.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3305 308.00415 16622164.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3306 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3307 SCANNUMBER: 10564 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3308 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3309 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3310 FORMULA: C23H22O6 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3311 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3312 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3313 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3314 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3315 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3316 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3317 COMPOUND_NAME: Rotenone |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3318 RETENTION_TIME: 7.674882 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3319 PRECURSOR_MZ: 395.1498 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3320 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3321 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3322 NUM PEAKS: 118 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3323 91.05441 20240.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3324 94.04169 8976.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3325 95.04953 15733.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3326 96.05724 5644.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3327 103.05439 9409.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3328 105.04505 12948.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3329 105.0702 18947.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3330 107.04936 14407.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3331 108.05726 28276.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3332 109.0651 27746.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3333 115.05464 7748.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3334 118.04178 6690.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3335 119.04944 11358.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3336 119.0857 16350.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3337 121.06523 31422.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3338 122.03665 11422.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3339 123.04434 5563.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3340 124.05232 66924.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3341 125.05998 10770.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3342 128.06239 12472.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3343 129.07021 21798.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3344 131.04935 9618.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3345 132.05725 6374.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3346 133.02864 9569.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3347 133.06488 59218.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3348 135.04427 48791.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3349 135.08092 12734.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3350 136.05228 31669.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3351 137.05997 22461.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3352 139.07579 190263.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3353 141.07028 6275.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3354 142.07797 14608.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3355 143.08594 13615.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3356 144.05733 5067.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3357 145.0649 8486.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3358 147.04451 61525.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3359 147.08089 94625.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3360 148.0522 39063.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3361 149.02341 19610.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3362 149.06003 21143.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3363 150.06783 16274.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3364 151.03905 10391.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3365 151.07541 203001.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3366 152.04688 7942.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3367 152.06248 13044.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3368 153.05467 9160.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3369 155.0705 50109.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3370 155.08604 5247.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3371 157.06509 11481.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3372 157.10156 7250.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3373 159.0446 58047.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3374 160.05222 12860.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3375 161.02338 80194.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3376 161.0601 108267.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3377 161.09631 10911.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3378 162.0676 99660.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3379 163.03929 24087.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3380 163.07561 12092.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3381 164.04738 8000.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3382 165.05518 11042.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3383 165.06599 31937.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3384 165.09103 67666.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3385 167.03391 16070.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3386 167.07042 68033.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3387 167.08607 14650.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3388 169.06497 20549.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3389 170.07298 47466.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3390 171.0444 8000.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3391 171.08104 35499.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3392 173.06004 17137.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3393 174.06767 6932.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3394 175.03938 17059.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3395 175.07544 21766.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3396 176.04684 21189.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3397 177.05479 232262.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3398 178.05867 5911.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3399 178.0625 25475.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3400 179.07047 162479.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3401 181.04948 12121.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3402 183.08076 4979.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3403 185.05991 48654.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3404 185.09641 26209.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3405 187.03905 10827.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3406 188.04747 5292.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3407 189.05499 13091.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3408 189.09126 53174.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3409 191.07039 460509.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3410 192.07661 134602.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3411 192.07805 420800.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3412 193.04977 5384.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3413 193.0865 52606.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3414 195.08057 343831.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3415 197.05963 10859.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3416 198.06796 244073.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3417 199.07576 11375.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3418 201.09085 5454.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3419 203.07065 271508.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3420 205.0499 11121.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3421 211.07547 11767.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3422 213.05545 8031.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3423 213.09134 496635.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3424 219.06538 18652.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3425 220.07301 15899.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3426 223.07542 20667.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3427 226.06303 9493.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3428 229.08595 8069.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3429 241.08595 34858.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3430 309.07611 9652.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3431 319.09708 7916.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3432 321.11215 19786.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3433 331.09756 10399.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3434 333.11328 6140.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3435 334.08463 6723.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3436 335.12769 6532.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3437 337.1073 11225.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3438 347.091 7782.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3439 349.10764 9303.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3440 377.13797 5836.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3441 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3442 SCANNUMBER: 2214 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3443 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3444 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3445 FORMULA: C10H19N5O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3446 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3447 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3448 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3449 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3450 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3451 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3452 COMPOUND_NAME: Secbumeton_1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3453 RETENTION_TIME: 3.185351 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3454 PRECURSOR_MZ: 226.1667 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3455 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3456 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3457 NUM PEAKS: 16 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3458 85.05116 254026.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3459 85.07622 1248785.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3460 86.03511 7693232.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3461 96.05572 2045746.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3462 97.03974 2776563.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3463 99.06665 1175450.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3464 100.05066 9824308.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3465 110.04619 496522.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3466 110.0716 223643.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3467 114.06643 4195590.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3468 128.08185 3094754.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3469 138.07761 783556.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3470 142.07253 19868644.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3471 168.0881 278497.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3472 170.10394 12296676.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3473 184.11964 1858746.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3474 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3475 SCANNUMBER: 2376 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3476 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3477 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3478 FORMULA: C10H19N5O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3479 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3480 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3481 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3482 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3483 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3484 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3485 COMPOUND_NAME: Secbumeton_2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3486 RETENTION_TIME: 3.288845 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3487 PRECURSOR_MZ: 226.1663 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3488 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3489 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3490 NUM PEAKS: 22 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3491 85.05116 203704.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3492 85.07622 1795800.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3493 86.03511 4360152.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3494 96.05572 3992152.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3495 97.03974 3296917.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3496 99.06665 489124.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3497 100.05066 11922340.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3498 110.04619 311190.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3499 110.0716 143123.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3500 113.0825 152844.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3501 114.06643 5615716.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3502 125.0461 170765.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3503 127.09787 169642.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3504 128.08185 4145137.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3505 129.0112 167032.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3506 138.07761 953215.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3507 142.07253 8482599.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3508 153.07755 208846.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3509 168.0881 343548.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3510 170.10394 12923365.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3511 184.11964 137608.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3512 226.16615 243943.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3513 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3514 SCANNUMBER: 3100 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3515 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3516 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3517 FORMULA: C18H35NO2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3518 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3519 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3520 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3521 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3522 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3523 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3524 COMPOUND_NAME: Spiroxamine_1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3525 RETENTION_TIME: 4.508498 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3526 PRECURSOR_MZ: 298.2746 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3527 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3528 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3529 NUM PEAKS: 4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3530 100.11219 3396827.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3531 102.09142 137060.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3532 126.12786 85740.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3533 144.13857 3215019.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3534 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3535 SCANNUMBER: 6504 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3536 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3537 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3538 FORMULA: C8H6N2OS2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3539 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3540 SMILES: CSC(=O)c1cccc2c1snn2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3541 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3542 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3543 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3544 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3545 COMPOUND_NAME: Acibenzolar-S-methyl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3546 RETENTION_TIME: 7.209623 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3547 PRECURSOR_MZ: 210.9997 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3548 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3549 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3550 NUM PEAKS: 19 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3551 90.96726 85952.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3552 91.05441 657143.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3553 95.04928 118440.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3554 96.00319 401311.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3555 104.02592 176500.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3556 105.04505 89136.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3557 106.99528 418903.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3558 108.00302 780675.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3559 109.0107 470651.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3560 111.02646 108320.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3561 121.01091 958564.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3562 122.01855 285730.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3563 134.99037 663158.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3564 135.99904 120240.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3565 136.00926 5947453.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3566 139.97499 2000969.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3567 152.98305 216362.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3568 167.97003 464522.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3569 210.99977 327401.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3570 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3571 SCANNUMBER: 3267 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3572 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3573 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3574 FORMULA: C13H24N4O3S |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3575 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3576 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3577 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3578 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3579 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3580 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3581 COMPOUND_NAME: Bupirimate |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3582 RETENTION_TIME: 6.076324 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3583 PRECURSOR_MZ: 317.1649 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3584 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3585 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3586 NUM PEAKS: 55 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3587 86.07153 235598.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3588 93.07003 108137.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3589 95.06072 255743.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3590 95.08585 244503.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3591 96.04461 1438629.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3592 96.08099 127976.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3593 97.03999 368735.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3594 98.06032 1406789.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3595 107.07314 137145.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3596 108.01175 7604676.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3597 109.0761 227922.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3598 110.06014 169356.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3599 110.0716 162792.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3600 110.09671 354193.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3601 120.081 147452.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3602 122.07138 411681.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3603 122.09673 123475.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3604 123.05569 195728.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3605 123.09197 115035.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3606 124.06344 181991.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3607 136.0872 149699.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3608 137.05867 120788.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3609 137.09485 160672.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3610 138.06628 1098460.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3611 138.09154 233604.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3612 138.10286 398553.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3613 139.07446 1057776.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3614 139.12334 148466.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3615 140.10709 5071826.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3616 148.08701 244501.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3617 150.10286 2737236.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3618 151.07442 131788.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3619 151.11079 210989.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3620 151.12326 149447.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3621 152.08211 600122.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3622 164.08234 442472.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3623 165.08989 1444691.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3624 165.10242 2298446.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3625 166.09755 10809536.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3626 167.10577 1006139.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3627 179.12965 335810.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3628 180.11362 538952.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3629 180.14995 435438.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3630 182.12912 1149384.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3631 191.11787 124435.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3632 192.14951 246681.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3633 193.13402 1395706.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3634 194.12903 1925937.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3635 208.14435 1874942.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3636 209.17653 127377.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3637 210.15997 6891096.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3638 224.17574 413548.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3639 237.20732 1204267.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3640 262.08615 349666.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3641 272.10626 143082.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3642 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3643 SCANNUMBER: 5627 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3644 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3645 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3646 FORMULA: C16H23N3OS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3647 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3648 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3649 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3650 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3651 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3652 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3653 COMPOUND_NAME: Buprofezin |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3654 RETENTION_TIME: 7.028851 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3655 PRECURSOR_MZ: 306.1638 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3656 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3657 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3658 NUM PEAKS: 7 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3659 86.06017 3955916.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3660 95.04928 722739.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3661 102.03746 765607.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3662 102.99629 1020337.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3663 106.06516 49438552.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3664 145.04333 786651.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3665 208.05412 1036458.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3666 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3667 SCANNUMBER: 2650 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3668 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3669 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3670 FORMULA: C12H13NO2S |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3671 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3672 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3673 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3674 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3675 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3676 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3677 COMPOUND_NAME: Carboxin |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3678 RETENTION_TIME: 5.514598 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3679 PRECURSOR_MZ: 236.0745 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3680 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3681 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3682 NUM PEAKS: 21 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3683 86.99005 83162.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3684 89.00569 35962.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3685 92.0498 113299.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3686 93.0575 2928372.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3687 94.06519 52720.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3688 95.04928 67153.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3689 99.02643 59993.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3690 104.04956 151593.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3691 105.04476 45581.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3692 115.02152 31967.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3693 120.04463 57401.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3694 124.02155 960327.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3695 128.04956 63924.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3696 132.04463 580531.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3697 138.03711 35055.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3698 143.01614 2499380.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3699 146.06033 163428.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3700 148.02174 69210.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3701 162.03714 126130.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3702 165.02444 140508.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3703 166.03207 97516.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3704 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3705 SCANNUMBER: 4128 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3706 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3707 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3708 FORMULA: C17H26NO3ClS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3709 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3710 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3711 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3712 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3713 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3714 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3715 COMPOUND_NAME: Clethodim_1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3716 RETENTION_TIME: 6.687163 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3717 PRECURSOR_MZ: 360.1401 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3718 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3719 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3720 NUM PEAKS: 93 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3721 89.0422 26517.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3722 91.05441 49957.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3723 92.04956 6055.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3724 93.0575 11783.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3725 93.07003 33788.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3726 94.06519 21009.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3727 95.04928 65958.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3728 95.0856 11343.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3729 96.04461 77264.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3730 98.06032 83926.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3731 103.05439 27407.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3732 105.04505 6981.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3733 105.07019 30263.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3734 106.06516 86354.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3735 107.04936 34964.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3736 107.08563 8621.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3737 108.0446 28107.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3738 108.08108 167346.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3739 109.0651 32723.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3740 110.06014 31720.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3741 110.09671 12453.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3742 111.04435 12775.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3743 111.06791 6651.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3744 114.05498 7671.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3745 114.0916 11353.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3746 115.0543 6778.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3747 117.05739 8001.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3748 117.06997 20495.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3749 118.06519 20951.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3750 119.04944 18911.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3751 119.06059 9053.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3752 119.0857 23128.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3753 120.04463 7579.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3754 120.081 8457.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3755 121.06487 56724.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3756 122.06016 65198.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3757 122.09673 13384.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3758 123.04433 7289.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3759 124.03934 5264.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3760 124.07605 20748.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3761 127.02138 23658.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3762 128.06201 5671.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3763 129.07021 5839.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3764 131.0731 6698.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3765 131.08559 5362.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3766 132.08089 18560.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3767 133.06488 10377.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3768 133.10155 8105.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3769 134.06033 147188.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3770 134.09659 13221.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3771 135.08049 8346.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3772 136.03949 70010.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3773 136.07568 371565.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3774 136.11234 9112.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3775 137.05997 23108.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3776 138.05496 9422.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3777 138.09154 20890.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3778 144.08099 5145.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3779 145.0649 6292.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3780 146.06033 26112.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3781 146.09634 7672.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3782 147.04402 77322.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3783 147.08089 12959.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3784 148.0759 20412.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3785 149.04733 5916.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3786 149.06003 102646.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3787 150.05499 6525.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3788 150.09151 15556.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3789 150.12804 6161.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3790 152.07053 18217.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3791 158.04488 6800.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3792 160.07613 16467.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3793 160.11201 5212.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3794 161.0601 8950.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3795 161.09631 9597.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3796 162.0554 6952.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3797 162.0914 19731.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3798 163.06274 15231.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3799 164.07106 350022.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3800 164.10716 16374.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3801 166.08664 512799.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3802 166.12283 13211.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3803 167.09418 26398.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3804 173.50754 5344.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3805 178.08673 16500.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3806 178.12309 12987.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3807 180.08443 5978.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3808 180.10194 6844.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3809 190.1227 6425.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3810 192.10233 16067.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3811 206.11787 6696.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3812 212.11047 16431.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3813 240.10542 8682.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3814 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3815 SCANNUMBER: 7016 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3816 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3817 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3818 FORMULA: C17H26NO3ClS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3819 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3820 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3821 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3822 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3823 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3824 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3825 COMPOUND_NAME: Clethodim_2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3826 RETENTION_TIME: 7.277172 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3827 PRECURSOR_MZ: 360.1401 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3828 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3829 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3830 NUM PEAKS: 68 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3831 89.0422 98238.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3832 91.05464 171745.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3833 93.05774 38046.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3834 93.07027 136004.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3835 94.06543 101832.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3836 95.04953 227900.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3837 95.08585 40869.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3838 96.04461 221541.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3839 98.06032 529705.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3840 103.05467 131256.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3841 105.07019 127685.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3842 106.06545 53082.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3843 107.04936 136788.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3844 107.08593 34588.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3845 108.0446 65341.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3846 108.08108 867554.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3847 109.0651 107578.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3848 110.06044 125419.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3849 111.04435 54097.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3850 111.06822 33474.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3851 114.0916 70953.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3852 117.07031 92684.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3853 118.06553 57896.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3854 119.04944 77592.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3855 119.0857 101869.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3856 120.081 44118.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3857 121.06523 314215.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3858 122.06016 283363.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3859 122.09673 58647.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3860 124.07605 110151.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3861 127.02138 108658.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3862 133.10155 43604.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3863 134.06033 82368.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3864 134.09659 80374.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3865 135.08092 42793.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3866 136.07613 1946515.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3867 136.11234 44348.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3868 137.05997 112159.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3869 138.05539 37327.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3870 138.09154 107538.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3871 146.06033 140672.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3872 146.09682 35123.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3873 147.04449 448482.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3874 147.06795 32058.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3875 147.08089 54066.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3876 148.0759 90038.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3877 149.06003 660024.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3878 150.09151 33706.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3879 152.07103 119001.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3880 161.0601 46725.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3881 161.09631 40686.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3882 162.09196 88271.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3883 163.06331 31458.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3884 164.07106 2144695.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3885 164.10716 97593.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3886 166.08664 3133889.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3887 166.12283 98337.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3888 167.09418 133413.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3889 177.07883 31343.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3890 178.12309 80524.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3891 179.09425 38320.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3892 180.10194 39682.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3893 190.1227 42958.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3894 192.10233 115116.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3895 206.11787 45529.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3896 208.13387 37258.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3897 212.11047 103531.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3898 240.10542 87328.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3899 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3900 SCANNUMBER: 1358 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3901 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3902 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3903 FORMULA: C6H8N5O2ClS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3904 INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3905 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3906 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3907 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3908 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3909 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3910 COMPOUND_NAME: Clothianidin |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3911 RETENTION_TIME: 2.767634 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3912 PRECURSOR_MZ: 250.0162 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3913 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3914 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3915 NUM PEAKS: 12 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3916 113.01702 68898.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3917 131.96729 1556136.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3918 146.97801 24619.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3919 168.04659 701063.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3920 169.05435 2394222.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3921 172.98125 33776.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3922 174.9729 46060.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3923 203.01552 30320.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3924 204.02304 121736.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3925 206.01546 199604.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3926 220.01871 34828.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3927 250.01668 782407.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3928 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3929 SCANNUMBER: 4651 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3930 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3931 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3932 FORMULA: C13H13N4O2ClS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3933 INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3934 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3935 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3936 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3937 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3938 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3939 COMPOUND_NAME: Cyazofamid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3940 RETENTION_TIME: 6.824718 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3941 PRECURSOR_MZ: 325.0526 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3942 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3943 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3944 NUM PEAKS: 14 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3945 108.01175 7160721.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3946 216.03249 215458.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3947 217.0407 634975.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3948 218.0482 106134.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3949 225.11369 156877.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3950 226.12143 91884.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3951 233.06017 429313.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3952 251.07034 448093.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3953 251.10664 310661.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3954 261.09036 1553497.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3955 279.10236 522333.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3956 325.052 1817226.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3957 325.14325 121241.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3958 325.23611 85648.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3959 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3960 SCANNUMBER: 2873 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3961 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3962 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3963 FORMULA: C13H9N4OCl2F3S |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3964 INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3965 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3966 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3967 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3968 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3969 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3970 COMPOUND_NAME: Ethiprole |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3971 RETENTION_TIME: 5.828761 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3972 PRECURSOR_MZ: 396.991 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3973 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3974 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3975 NUM PEAKS: 11 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3976 212.94865 522963.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3977 227.9595 466048.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3978 240.95441 720208.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3979 254.9706 13822754.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3980 263.97287 158454.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3981 271.93167 238242.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3982 288.95517 162603.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3983 288.96835 478467.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3984 315.97946 548987.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3985 323.93817 233169.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3986 350.94952 1933706.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3987 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3988 SCANNUMBER: 3176 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3989 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3990 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3991 FORMULA: C13H18O5S |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3992 INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3993 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3994 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3995 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3996 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3997 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3998 COMPOUND_NAME: Ethofumesate |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
3999 RETENTION_TIME: 6.01901 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4000 PRECURSOR_MZ: 287.0957 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4001 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4002 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4003 NUM PEAKS: 10 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4004 121.06523 2086509.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4005 149.09618 158152.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4006 161.0601 278315.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4007 162.0676 51729.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4008 163.07561 321436.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4009 179.07047 102226.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4010 241.05281 803837.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4011 259.06424 3450423.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4012 277.07498 105295.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4013 287.09497 1000737.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4014 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4015 SCANNUMBER: 4022 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4016 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4017 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4018 FORMULA: C17H17N3OS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4019 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4020 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4021 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4022 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4023 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4024 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4025 COMPOUND_NAME: Fenamidone |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4026 RETENTION_TIME: 6.626915 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4027 PRECURSOR_MZ: 312.1172 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4028 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4029 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4030 NUM PEAKS: 23 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4031 92.0498 32114948.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4032 103.05439 9639649.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4033 104.04984 654872.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4034 118.05279 339058.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4035 120.081 4707760.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4036 124.07605 564026.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4037 133.06364 333596.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4038 133.07642 2035568.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4039 134.07159 10042268.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4040 150.02492 4123380.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4041 158.07153 1565433.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4042 161.07108 557286.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4043 165.04834 2679578.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4044 170.09679 350930.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4045 194.09637 1767185.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4046 195.09152 465030.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4047 206.08372 504328.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4048 207.06779 429040.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4049 211.12321 535099.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4050 219.09235 850480.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4051 221.0947 1138537.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4052 236.11884 5452674.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4053 237.04855 688489.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4054 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4055 SCANNUMBER: 3428 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4056 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4057 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4058 FORMULA: C12H4N4OCl2F6S |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4059 INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4060 SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4061 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4062 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4063 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4064 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4065 COMPOUND_NAME: Fipronil |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4066 RETENTION_TIME: 6.367518 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4067 PRECURSOR_MZ: 436.9474 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4068 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4069 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4070 NUM PEAKS: 44 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4071 85.96982 4313.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4072 113.00444 3712.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4073 113.98832 5133.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4074 139.99144 7362.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4075 212.94781 4882.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4076 221.00912 225249.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4077 227.95949 26131.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4078 228.96689 57334.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4079 229.97443 5477.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4080 238.95135 20431.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4081 239.95872 31698.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4082 240.95441 5173.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4083 246.00426 38514.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4084 246.98785 4361.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4085 249.00337 20177.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4086 252.98164 49955.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4087 253.96179 34002.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4088 254.96948 369569.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4089 255.97771 5120.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4090 256.92007 8581.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4091 257.96988 6310.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4092 258.00436 15884.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4093 262.96518 141114.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4094 263.94986 4319.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4095 264.95398 10810.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4096 265.00839 13074.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4097 266.97012 5374.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4098 270.00439 13928.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4099 270.92358 71148.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4100 277.9621 52537.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4101 280.97632 110429.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4102 281.98138 13157.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4103 284.00772 9139.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4104 285.01489 32296.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4105 287.96118 3855.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4106 289.97687 181252.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4107 305.97165 38958.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4108 314.97189 30271.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4109 315.97946 17897.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4110 319.98468 18911.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4111 332.98279 23894.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4112 341.94772 7327.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4113 350.94775 6206.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4114 367.95102 6446.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4115 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4116 SCANNUMBER: 3663 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4117 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4118 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4119 FORMULA: C14H13N3O2F4S |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4120 INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4121 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4122 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4123 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4124 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4125 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4126 COMPOUND_NAME: Flufenacet |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4127 RETENTION_TIME: 6.476889 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4128 PRECURSOR_MZ: 364.0744 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4129 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4130 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4131 NUM PEAKS: 5 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4132 124.05603 201655.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4133 152.0509 5487354.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4134 152.08713 528888.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4135 194.09782 19271964.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4136 364.07422 2107439.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4137 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4138 SCANNUMBER: 7986 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4139 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4140 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4141 FORMULA: C17H21N2O2ClS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4142 INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4143 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4144 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4145 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4146 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4147 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4148 COMPOUND_NAME: Hexythiazox |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4149 RETENTION_TIME: 7.46046 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4150 PRECURSOR_MZ: 353.1096 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4151 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4152 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4153 NUM PEAKS: 18 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4154 115.0543 1419536.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4155 116.06212 1728574.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4156 117.05739 141175.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4157 125.01533 77703.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4158 132.08089 464129.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4159 133.06488 142255.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4160 133.08878 1059309.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4161 140.04968 116606.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4162 141.05769 118308.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4163 143.06068 285902.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4164 151.03107 3098662.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4165 153.03435 252766.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4166 159.06828 444319.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4167 168.05769 6763262.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4168 176.02615 779438.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4169 194.03688 1165217.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4170 210.01369 101590.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4171 228.02509 203533.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4172 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4173 SCANNUMBER: 6090 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4174 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4175 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4176 FORMULA: C16H14N2O2S |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4177 INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4178 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4179 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4180 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4181 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4182 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4183 COMPOUND_NAME: Mefenacet |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4184 RETENTION_TIME: 7.143147 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4185 PRECURSOR_MZ: 299.0857 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4186 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4187 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4188 NUM PEAKS: 10 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4189 91.05441 4904942.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4190 93.07003 396728.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4191 95.04928 309109.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4192 103.05439 240325.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4193 105.05748 315163.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4194 118.06553 748880.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4195 120.081 20302168.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4196 136.02161 2145909.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4197 148.0759 2833957.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4198 152.01669 272045.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4199 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4200 SCANNUMBER: 1880 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4201 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4202 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4203 FORMULA: C14H13NO7S |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4204 INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4205 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4206 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4207 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4208 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4209 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4210 COMPOUND_NAME: Mesotrione |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4211 RETENTION_TIME: 4.438974 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4212 PRECURSOR_MZ: 340.0492 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4213 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4214 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4215 NUM PEAKS: 21 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4216 92.0498 20384.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4217 94.02896 22521.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4218 95.01298 42541.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4219 104.01339 1414098.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4220 107.0131 68271.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4221 108.02079 22960.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4222 111.04435 27776.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4223 119.01284 29585.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4224 122.02398 38301.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4225 136.03949 15704.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4226 154.97983 175640.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4227 166.0137 179306.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4228 170.00336 47194.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4229 182.0032 34021.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4230 214.06305 78325.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4231 216.00862 81842.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4232 227.99644 875193.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4233 260.02258 25724.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4234 275.03772 37760.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4235 293.04776 19676.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4236 294.05606 18376.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4237 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4238 SCANNUMBER: 2365 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4239 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4240 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4241 FORMULA: C11H21N5OS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4242 INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4243 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4244 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4245 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4246 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4247 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4248 COMPOUND_NAME: Methoprotryne |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4249 RETENTION_TIME: 4.953537 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4250 PRECURSOR_MZ: 272.1545 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4251 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4252 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4253 NUM PEAKS: 15 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4254 91.03273 1224280.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4255 103.03277 469421.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4256 108.05575 1098439.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4257 116.0279 2387399.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4258 125.0825 7238442.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4259 150.07768 1073510.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4260 152.09319 544524.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4261 156.03424 386143.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4262 156.05936 523005.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4263 158.04967 579874.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4264 170.04977 30639952.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4265 198.08067 12326767.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4266 212.09639 2176296.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4267 230.10741 452827.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4268 240.1284 1276547.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4269 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4270 SCANNUMBER: 1932 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4271 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4272 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4273 FORMULA: C8H14N4OS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4274 INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4275 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4276 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4277 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4278 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4279 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4280 COMPOUND_NAME: Metribuzin |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4281 RETENTION_TIME: 4.458099 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4282 PRECURSOR_MZ: 215.0965 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4283 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4284 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4285 NUM PEAKS: 62 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4286 85.08886 22454.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4287 87.00137 169483.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4288 88.00926 84542.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4289 89.01718 426359.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4290 95.06072 92527.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4291 96.04461 50118.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4292 97.06514 96987.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4293 98.05901 20223.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4294 99.09205 39234.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4295 104.02791 100681.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4296 108.06841 101836.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4297 109.07641 56085.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4298 110.06014 53533.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4299 110.08431 26239.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4300 114.03733 55997.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4301 114.99636 118244.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4302 115.0202 36933.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4303 116.01549 91102.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4304 117.01186 22228.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4305 123.05569 75674.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4306 123.07951 19671.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4307 124.06344 40346.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4308 124.08718 18832.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4309 125.07124 54613.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4310 125.0825 115086.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4311 126.10277 28501.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4312 129.03598 19818.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4313 130.03105 252134.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4314 131.0276 22354.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4315 131.03888 1631897.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4316 139.03265 27241.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4317 139.09824 52072.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4318 140.04034 101100.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4319 141.03566 33429.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4320 141.04825 19469.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4321 143.06389 91872.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4322 144.03552 36694.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4323 145.05458 227341.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4324 147.91982 56049.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4325 147.93188 52360.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4326 147.93575 42677.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4327 147.94106 55028.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4328 153.07755 94895.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4329 154.04378 27710.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4330 155.05132 25496.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4331 155.06427 49916.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4332 156.05936 708006.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4333 157.04344 120558.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4334 157.05453 30768.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4335 168.02261 18988.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4336 170.07477 29338.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4337 171.05882 968992.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4338 171.07022 30976.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4339 171.08282 34546.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4340 172.07808 172693.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4341 173.50877 74710.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4342 182.03879 33707.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4343 183.04619 29308.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4344 184.05394 333698.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4345 186.08231 47791.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4346 187.10153 1851092.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4347 215.09644 112225.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4348 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4349 SCANNUMBER: 2407 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4350 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4351 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4352 FORMULA: C10H19N5S |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4353 INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4354 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4355 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4356 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4357 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4358 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4359 COMPOUND_NAME: Prometryne |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4360 RETENTION_TIME: 4.990861 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4361 PRECURSOR_MZ: 242.1439 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4362 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4363 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4364 NUM PEAKS: 15 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4365 85.05116 4457818.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4366 91.03273 8009682.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4367 96.05572 6069758.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4368 102.03746 367626.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4369 110.04619 4165152.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4370 110.0716 444450.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4371 113.0825 1093208.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4372 116.0279 11189147.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4373 138.07761 4951850.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4374 144.05917 3781341.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4375 158.04646 408855.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4376 158.04967 34215304.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4377 173.50693 425480.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4378 186.08095 16656961.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4379 200.09659 2036050.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4380 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4381 SCANNUMBER: 8415 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4382 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4383 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4384 FORMULA: C19H25N2OClS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4385 INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4386 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4387 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4388 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4389 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4390 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4391 COMPOUND_NAME: Pyridaben |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4392 RETENTION_TIME: 7.556859 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4393 PRECURSOR_MZ: 365.1459 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4394 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4395 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4396 NUM PEAKS: 3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4397 147.11726 1746679.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4398 309.0834 39061400.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4399 365.14478 6893662.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4400 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4401 SCANNUMBER: 1608 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4402 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4403 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4404 FORMULA: C8H15N5S |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4405 INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4406 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4407 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4408 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4409 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4410 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4411 COMPOUND_NAME: Simetryn |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4412 RETENTION_TIME: 3.75983 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4413 PRECURSOR_MZ: 214.1124 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4414 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4415 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4416 NUM PEAKS: 12 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4417 91.03273 299056.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4418 96.05597 10435853.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4419 102.03746 159989.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4420 113.0825 349517.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4421 116.0279 6039216.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4422 124.08718 4340512.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4423 138.07761 424357.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4424 144.05917 2698291.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4425 158.04967 123923.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4426 166.10905 576911.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4427 186.08095 411980.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4428 214.11266 506708.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4429 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4430 SCANNUMBER: 2110 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4431 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4432 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4433 FORMULA: C11H10N4O3Cl2F2S |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4434 INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4435 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4436 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4437 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4438 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4439 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4440 COMPOUND_NAME: Sulfentrazone |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4441 RETENTION_TIME: 4.825635 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4442 PRECURSOR_MZ: 386.99 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4443 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4444 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4445 NUM PEAKS: 48 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4446 92.03084 36986.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4447 109.9793 24541.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4448 111.99506 13105.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4449 127.99009 18850.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4450 136.99023 73690.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4451 139.00583 127950.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4452 145.95616 142592.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4453 146.00066 61013.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4454 146.96414 17631.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4455 149.04001 58665.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4456 155.00107 516575.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4457 157.95639 179021.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4458 163.96677 638082.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4459 172.96719 294246.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4460 173.50693 15383.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4461 173.95125 25670.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4462 173.97466 222766.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4463 175.96661 26415.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4464 178.01723 464585.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4465 180.03255 13838.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4466 182.01176 108423.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4467 186.98276 774653.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4468 190.97755 43534.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4469 198.94617 336099.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4470 200.96233 30494.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4471 212.00275 22753.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4472 213.9933 128858.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4473 218.9523 26640.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4474 221.02235 12118.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4475 222.03113 12834.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4476 223.03876 132014.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4477 226.96516 14865.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4478 232.00861 308335.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4479 245.96388 122236.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4480 246.97118 31675.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4481 256.99966 41655.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4482 258.00772 138182.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4483 271.01935 68960.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4484 272.02798 110904.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4485 273.035 1123625.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4486 274.04276 16257.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4487 279.98544 298347.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4488 286.99054 64325.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4489 287.99789 19349.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4490 289.03033 15241.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4491 306.99692 72556.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4492 308.00412 68794.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4493 336.99271 19232.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4494 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4495 SCANNUMBER: 2407 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4496 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4497 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4498 FORMULA: C10H19N5S |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4499 INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4500 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4501 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4502 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4503 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4504 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4505 COMPOUND_NAME: Terbutryn |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4506 RETENTION_TIME: 4.990861 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4507 PRECURSOR_MZ: 242.1439 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4508 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4509 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4510 NUM PEAKS: 15 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4511 85.05116 4457818.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4512 91.03273 8009682.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4513 96.05572 6069758.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4514 102.03746 367626.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4515 110.04619 4165152.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4516 110.0716 444450.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4517 113.0825 1093208.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4518 116.0279 11189147.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4519 138.07761 4951850.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4520 144.05917 3781341.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4521 158.04646 408855.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4522 158.04967 34215304.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4523 173.50693 425480.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4524 186.08095 16656961.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4525 200.09659 2036050.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4526 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4527 SCANNUMBER: 1232 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4528 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4529 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4530 FORMULA: C10H7N3S |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4531 INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4532 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4533 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4534 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4535 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4536 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4537 COMPOUND_NAME: Thiabendazole |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4538 RETENTION_TIME: 2.44406 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4539 PRECURSOR_MZ: 202.0437 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4540 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4541 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4542 NUM PEAKS: 7 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4543 92.0498 482307.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4544 131.06062 3699935.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4545 143.06068 408061.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4546 158.07153 301732.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4547 170.07179 139529.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4548 175.03255 9873992.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4549 202.04396 3731232.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4550 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4551 SCANNUMBER: 1685 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4552 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4553 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4554 FORMULA: C10H9N4ClS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4555 INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4556 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4557 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4558 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4559 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4560 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4561 COMPOUND_NAME: Thiacloprid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4562 RETENTION_TIME: 4.159843 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4563 PRECURSOR_MZ: 253.0315 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4564 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4565 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4566 NUM PEAKS: 6 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4567 90.03403 1177314.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4568 91.04182 256154.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4569 98.99973 1052050.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4570 108.0446 146293.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4571 126.01085 11655971.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4572 144.02113 633179.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4573 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4574 SCANNUMBER: 1108 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4575 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4576 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4577 FORMULA: C8H10N5O3ClS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4578 INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4579 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4580 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4581 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4582 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4583 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4584 COMPOUND_NAME: Thiamethoxam |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4585 RETENTION_TIME: 2.35524 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4586 PRECURSOR_MZ: 292.0273 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4587 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4588 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4589 NUM PEAKS: 10 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4590 131.96729 856494.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4591 174.9729 61417.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4592 180.04681 65222.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4593 181.0547 129376.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4594 210.05699 499700.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4595 211.06477 3262623.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4596 245.02655 33196.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4597 246.0343 359117.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4598 248.02554 112237.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4599 292.02722 584625.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4600 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4601 SCANNUMBER: 2638 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4602 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4603 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4604 FORMULA: C9H7N3S |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4605 INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4606 SMILES: Cc1cccc2c1n1cnnc1s2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4607 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4608 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4609 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4610 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4611 COMPOUND_NAME: Tricyclazole |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4612 RETENTION_TIME: 5.514598 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4613 PRECURSOR_MZ: 190.0439 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4614 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4615 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4616 NUM PEAKS: 10 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4617 92.0498 1103195.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4618 109.01101 3220386.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4619 119.06059 619856.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4620 127.02138 192273.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4621 129.04501 178061.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4622 130.04021 316945.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4623 136.02161 16492967.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4624 137.01691 212259.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4625 163.03258 14491751.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4626 190.04391 4390148.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4627 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4628 SCANNUMBER: 2801 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4629 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4630 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4631 FORMULA: C17H12N2OCl2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4632 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4633 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4634 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4635 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4636 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4637 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4638 COMPOUND_NAME: Fenarimol |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4639 RETENTION_TIME: 6.876775 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4640 PRECURSOR_MZ: 331.0412 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4641 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4642 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4643 NUM PEAKS: 60 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4644 129.01041 62692.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4645 138.99483 4713270.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4646 139.00581 348352.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4647 140.02657 87193.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4648 149.01559 101793.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4649 156.06877 160067.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4650 157.07619 145321.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4651 160.97346 447898.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4652 161.97681 363570.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4653 164.0265 120667.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4654 165.07053 109460.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4655 178.07843 118150.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4656 183.0555 74353.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4657 184.06332 56066.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4658 185.07138 63091.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4659 189.07033 2498508.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4660 192.02161 92048.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4661 192.04518 47251.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4662 199.0313 150848.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4663 200.03886 96007.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4664 203.07297 92058.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4665 204.08092 678200.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4666 205.06487 253030.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4667 205.08929 197254.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4668 206.07339 64967.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4669 212.03918 81877.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4670 216.08105 187436.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4671 217.06558 157687.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4672 219.0323 135275.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4673 220.0406 48463.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4674 223.03162 1274143.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4675 224.03886 340107.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4676 225.04663 54849.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4677 231.0923 53552.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4678 232.07594 380360.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4679 232.09967 52199.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4680 232.99239 244669.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4681 233.08405 997290.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4682 235.00783 124586.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4683 238.04195 729158.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4684 240.05751 690775.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4685 241.04176 517674.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4686 241.06586 115853.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4687 242.08463 143951.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4688 243.09258 198185.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4689 250.04214 378960.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4690 251.0031 434485.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4691 251.02657 76166.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4692 251.05006 585923.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4693 252.03401 1565574.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4694 259.00827 2379846.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4695 259.08661 47950.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4696 266.03717 318342.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4697 267.04504 216878.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4698 267.06848 215642.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4699 268.05276 3869425.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4700 276.03445 91579.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4701 277.0527 143152.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4702 278.06161 515869.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4703 279.06857 114232.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4704 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4705 SCANNUMBER: 3202 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4706 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4707 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4708 FORMULA: C19H17N4Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4709 INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4710 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4711 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4712 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4713 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4714 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4715 COMPOUND_NAME: Fenbuconazole |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4716 RETENTION_TIME: 7.045859 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4717 PRECURSOR_MZ: 337.1223 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4718 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4719 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4720 NUM PEAKS: 9 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4721 89.03882 491858.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4722 91.05441 1708709.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4723 103.05439 763259.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4724 125.01532 31583906.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4725 128.062 614101.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4726 129.07021 1018109.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4727 139.0309 716816.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4728 155.06064 335216.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4729 163.0309 736285.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4730 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4731 SCANNUMBER: 3422 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4732 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4733 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4734 FORMULA: C16H8N5OCl2F |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4735 INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4736 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4737 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4738 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4739 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4740 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4741 COMPOUND_NAME: Fluquinconazole |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4742 RETENTION_TIME: 7.093534 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4743 PRECURSOR_MZ: 376.0173 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4744 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4745 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4746 NUM PEAKS: 22 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4747 108.02471 848273.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4748 123.99523 983397.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4749 126.03514 85852.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4750 158.97679 294325.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4751 163.03033 1264696.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4752 181.04097 120423.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4753 195.05714 105799.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4754 243.01224 134077.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4755 244.01985 783328.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4756 251.97818 94741.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4757 272.01474 3792436.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4758 278.98978 1325774.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4759 279.97287 100928.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4760 287.02576 171499.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4761 306.98392 7738432.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4762 313.02911 148350.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4763 314.03632 96754.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4764 324.99539 291864.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4765 331.97888 91552.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4766 339.01056 449848.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4767 349.00613 731296.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4768 349.98984 271485.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4769 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4770 SCANNUMBER: 1408 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4771 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4772 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4773 FORMULA: C16H13N3OF2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4774 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4775 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4776 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4777 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4778 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4779 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4780 COMPOUND_NAME: Flutriafol |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4781 RETENTION_TIME: 5.240544 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4782 PRECURSOR_MZ: 302.1111 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4783 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4784 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4785 NUM PEAKS: 11 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4786 109.04492 5549990.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4787 113.03991 603136.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4788 123.02199 197823.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4789 123.02419 14667272.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4790 123.03517 2231147.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4791 137.03973 187845.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4792 165.06996 216662.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4793 194.05283 196543.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4794 195.06081 577107.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4795 214.05884 311976.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4796 215.0668 353163.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4797 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4798 SCANNUMBER: 1202 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4799 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4800 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4801 FORMULA: C11H8N2O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4802 INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4803 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4804 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4805 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4806 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4807 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4808 COMPOUND_NAME: Fuberidazole |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4809 RETENTION_TIME: 2.456748 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4810 PRECURSOR_MZ: 185.0715 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4811 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4812 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4813 NUM PEAKS: 15 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4814 92.0498 2714348.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4815 103.05439 924742.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4816 118.05279 1356359.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4817 119.06059 1561269.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4818 128.04956 416024.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4819 129.04501 934098.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4820 129.05762 1711080.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4821 130.06528 5627980.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4822 131.06062 2006719.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4823 142.05298 1703655.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4824 143.06068 769483.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4825 155.06064 2222038.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4826 156.06877 35950644.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4827 157.07619 39653584.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4828 185.0714 6790632.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4829 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4830 SCANNUMBER: 1619 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4831 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4832 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4833 FORMULA: C15H18N3OCl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4834 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4835 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4836 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4837 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4838 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4839 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4840 COMPOUND_NAME: Cyproconazole_1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4841 RETENTION_TIME: 6.138374 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4842 PRECURSOR_MZ: 292.122 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4843 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4844 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4845 NUM PEAKS: 4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4846 89.03882 111896.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4847 125.01532 6537308.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4848 138.99483 329090.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4849 139.00581 166501.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4850 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4851 SCANNUMBER: 1786 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4852 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4853 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4854 FORMULA: C15H18N3OCl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4855 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4856 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4857 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4858 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4859 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4860 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4861 COMPOUND_NAME: Cyproconazole_2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4862 RETENTION_TIME: 6.36811 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4863 PRECURSOR_MZ: 292.1225 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4864 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4865 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4866 NUM PEAKS: 4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4867 89.03882 144933.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4868 125.01532 8553550.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4869 138.99483 403028.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4870 139.00581 198856.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4871 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4872 SCANNUMBER: 2657 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4873 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4874 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4875 FORMULA: C15H19N3OCl2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4876 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4877 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4878 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4879 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4880 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4881 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4882 COMPOUND_NAME: Diclobutrazol |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4883 RETENTION_TIME: 6.830443 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4884 PRECURSOR_MZ: 328.0983 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4885 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4886 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4887 NUM PEAKS: 11 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4888 122.99965 485826.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4889 125.01532 529574.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4890 137.01562 496542.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4891 158.97626 45675696.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4892 164.03891 599051.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4893 172.9556 1689517.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4894 172.99223 1044544.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4895 174.97104 486149.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4896 186.97108 498843.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4897 190.96622 746907.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4898 199.00793 579087.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4899 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4900 SCANNUMBER: 4342 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4901 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4902 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4903 FORMULA: C19H17N3O3Cl2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4904 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4905 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4906 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4907 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4908 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4909 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4910 COMPOUND_NAME: Difenoconazole |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4911 RETENTION_TIME: 7.351549 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4912 PRECURSOR_MZ: 406.0727 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4913 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4914 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4915 NUM PEAKS: 13 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4916 129.07021 341601.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4917 139.00626 338485.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4918 141.01048 334473.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4919 152.06247 924840.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4920 153.07042 500230.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4921 181.06517 598188.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4922 187.03149 1315167.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4923 188.03915 3752594.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4924 215.02702 454036.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4925 216.03418 363614.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4926 223.00838 2665156.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4927 251.0031 32513990.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4928 264.98291 3756956.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4929 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4930 SCANNUMBER: 3119 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4931 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4932 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4933 FORMULA: C15H17N3OCl2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4934 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4935 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4936 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4937 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4938 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4939 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4940 COMPOUND_NAME: Diniconazole |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4941 RETENTION_TIME: 6.999194 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4942 PRECURSOR_MZ: 326.0832 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4943 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4944 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4945 NUM PEAKS: 52 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4946 87.0807 115189.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4947 110.0716 52760.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4948 123.00002 65949.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4949 136.00755 116731.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4950 137.01562 125799.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4951 141.07028 87788.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4952 143.08594 53581.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4953 145.0649 52799.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4954 148.08749 54447.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4955 150.02344 61653.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4956 153.07042 57255.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4957 154.07816 75541.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4958 158.97679 4013011.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4959 162.0233 223821.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4960 164.03891 43958.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4961 165.01022 141964.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4962 166.0183 79777.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4963 169.10155 324107.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4964 170.97658 348553.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4965 172.95621 929271.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4966 172.96719 160833.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4967 172.99223 196389.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4968 175.0313 83110.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4969 176.03931 389366.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4970 179.02609 125863.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4971 180.03384 98155.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4972 182.07175 55824.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4973 182.97643 126111.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4974 184.99236 46623.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4975 185.98766 43685.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4976 189.0215 81465.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4977 189.04662 463062.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4978 190.02985 105876.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4979 191.02502 124599.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4980 193.04185 237565.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4981 196.99208 133380.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4982 203.03725 47288.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4983 203.06287 40626.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4984 204.07076 337511.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4985 205.01678 42726.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4986 207.0574 131489.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4987 209.9998 62865.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4988 216.03247 187324.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4989 217.0407 287524.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4990 224.01547 69804.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4991 230.04839 54464.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4992 234.04297 67828.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4993 240.0096 86885.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4994 252.00932 126391.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4995 264.0097 43206.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4996 270.01987 48934.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4997 278.02554 102202.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4998 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
4999 SCANNUMBER: 3124 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5000 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5001 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5002 FORMULA: C17H13N3OClF |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5003 INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5004 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5005 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5006 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5007 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5008 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5009 COMPOUND_NAME: Epoxiconazole |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5010 RETENTION_TIME: 6.999194 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5011 PRECURSOR_MZ: 330.0806 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5012 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5013 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5014 NUM PEAKS: 12 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5015 91.05464 783917.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5016 101.03878 454726.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5017 113.01572 623551.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5018 113.04023 604178.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5019 119.04978 1591248.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5020 121.04307 362239.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5021 121.04521 27069946.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5022 123.02455 5942544.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5023 123.03517 2030362.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5024 129.04501 7068444.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5025 138.99483 468356.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5026 141.01048 1219612.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5027 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5028 SCANNUMBER: 2581 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5029 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5030 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5031 FORMULA: C14H15N3O2Cl2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5032 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5033 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5034 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5035 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5036 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5037 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5038 COMPOUND_NAME: Etaconazole |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5039 RETENTION_TIME: 6.802904 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5040 PRECURSOR_MZ: 328.0626 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5041 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5042 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5043 NUM PEAKS: 10 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5044 122.99965 480348.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5045 125.01532 599928.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5046 137.01562 455760.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5047 158.97626 39434140.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5048 164.03891 610435.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5049 172.9556 1469728.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5050 172.99223 970218.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5051 174.97166 597883.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5052 190.96622 527039.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5053 199.00793 567443.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5054 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5055 SCANNUMBER: 1043 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5056 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5057 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5058 FORMULA: C11H19N3O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5059 INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5060 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5061 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5062 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5063 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5064 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5065 COMPOUND_NAME: Ethirimol |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5066 RETENTION_TIME: 2.246086 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5067 PRECURSOR_MZ: 210.1608 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5068 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5069 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5070 NUM PEAKS: 32 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5071 93.07027 325229.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5072 95.06072 869968.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5073 95.08585 891568.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5074 96.0446 781962.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5075 97.03999 1008744.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5076 98.06031 16588468.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5077 105.07019 215544.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5078 107.07314 1858556.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5079 109.0761 345145.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5080 110.06044 242964.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5081 110.0716 341679.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5082 110.09671 170712.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5083 111.07922 353713.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5084 112.11221 261603.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5085 114.06642 269861.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5086 120.081 391118.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5087 122.07138 761007.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5088 122.08405 230087.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5089 122.09672 693029.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5090 123.05569 456004.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5091 124.06344 347297.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5092 138.06627 3057256.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5093 139.07446 2046408.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5094 140.10709 14705233.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5095 150.10286 1256237.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5096 152.08211 570565.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5097 165.10242 2897067.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5098 166.09755 407251.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5099 167.10577 1091732.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5100 182.12912 2661313.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5101 193.13402 1554662.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5102 210.15997 2414378.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5103 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5104 SCANNUMBER: 2543 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5105 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5106 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5107 FORMULA: C14H17N3OCl2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5108 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5109 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5110 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5111 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5112 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5113 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5114 COMPOUND_NAME: Hexaconazole |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5115 RETENTION_TIME: 6.793731 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5116 PRECURSOR_MZ: 314.0833 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5117 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5118 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5119 NUM PEAKS: 16 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5120 115.05463 149487.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5121 123.00002 104704.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5122 125.0157 1580755.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5123 129.01041 156034.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5124 136.00755 162737.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5125 139.00626 458884.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5126 146.97656 554008.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5127 149.01559 424582.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5128 150.02344 1003022.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5129 153.01047 351412.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5130 158.97679 7629371.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5131 170.97658 545468.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5132 172.99223 112377.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5133 174.97166 740773.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5134 184.99236 690533.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5135 188.98734 151249.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5136 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5137 SCANNUMBER: 3476 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5138 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5139 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5140 FORMULA: C18H24N3OCl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5141 INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5142 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5143 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5144 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5145 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5146 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5147 COMPOUND_NAME: Ipconazole |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5148 RETENTION_TIME: 7.112235 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5149 PRECURSOR_MZ: 334.1694 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5150 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5151 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5152 NUM PEAKS: 18 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5153 89.03882 79221.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5154 95.08585 152078.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5155 109.10148 351087.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5156 115.05463 110112.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5157 116.06245 125067.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5158 125.01532 7756546.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5159 128.06239 168573.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5160 130.078 83461.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5161 139.03134 219182.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5162 142.07797 176298.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5163 149.01559 120448.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5164 151.03107 544953.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5165 155.06064 99629.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5166 156.09335 164234.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5167 163.0309 672001.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5168 165.04663 173374.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5169 177.04655 269267.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5170 191.06258 291856.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5171 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5172 SCANNUMBER: 3161 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5173 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5174 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5175 FORMULA: C17H22N3OCl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5176 INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5177 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5178 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5179 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5180 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5181 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5182 COMPOUND_NAME: Metconazole |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5183 RETENTION_TIME: 7.017605 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5184 PRECURSOR_MZ: 320.1538 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5185 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5186 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5187 NUM PEAKS: 13 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5188 95.08585 468079.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5189 107.08563 155599.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5190 125.01532 7873925.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5191 128.06239 109318.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5192 139.0309 414801.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5193 141.07028 83342.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5194 142.07797 413140.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5195 151.03107 437268.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5196 156.09335 90865.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5197 163.0309 398692.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5198 165.04663 82686.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5199 177.04655 645875.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5200 191.06258 194319.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5201 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5202 SCANNUMBER: 1883 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5203 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5204 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5205 FORMULA: C17H12N2OClF |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5206 INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5207 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5208 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5209 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5210 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5211 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5212 COMPOUND_NAME: Nuarimol |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5213 RETENTION_TIME: 6.452959 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5214 PRECURSOR_MZ: 315.0705 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5215 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5216 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5217 NUM PEAKS: 59 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5218 113.03991 15277.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5219 123.02419 689099.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5220 123.03554 68936.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5221 128.04956 14564.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5222 129.01041 14843.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5223 133.0451 22041.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5224 138.99483 1332636.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5225 139.00581 94456.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5226 140.02657 19300.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5227 146.06032 14189.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5228 148.05606 39683.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5229 149.01559 14981.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5230 155.06064 19858.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5231 156.06824 55221.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5232 157.07619 36997.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5233 164.0265 18608.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5234 175.06673 21221.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5235 176.05058 19072.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5236 177.06996 49682.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5237 183.0555 30209.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5238 183.06081 88118.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5239 184.06332 19768.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5240 184.06868 59202.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5241 196.06854 97299.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5242 197.07671 61139.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5243 203.0621 35166.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5244 204.06998 19803.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5245 204.08092 49291.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5246 205.06487 29754.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5247 207.06059 882384.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5248 208.0686 634275.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5249 209.07669 25592.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5250 217.0218 165488.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5251 219.03754 41019.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5252 222.07198 384808.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5253 223.03162 30017.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5254 223.0799 43854.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5255 224.08748 416242.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5256 225.07111 247098.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5257 225.09467 22048.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5258 231.03761 14704.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5259 232.07594 99246.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5260 234.07179 197210.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5261 235.032 192527.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5262 235.05521 28642.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5263 235.07939 264307.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5264 236.06332 486776.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5265 242.08463 14147.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5266 243.03766 1030291.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5267 250.06654 105369.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5268 251.07462 143926.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5269 251.0981 73184.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5270 252.08234 1413294.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5271 260.06421 35847.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5272 261.08243 111553.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5273 262.0907 121243.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5274 263.09796 32958.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5275 269.04013 16405.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5276 270.04846 16960.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5277 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5278 SCANNUMBER: 1764 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5279 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5280 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5281 FORMULA: C15H20N3OCl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5282 INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5283 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5284 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5285 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5286 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5287 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5288 COMPOUND_NAME: Paclobutrazol |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5289 RETENTION_TIME: 6.358851 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5290 PRECURSOR_MZ: 294.1362 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5291 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5292 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5293 NUM PEAKS: 22 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5294 87.0807 394679.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5295 89.03882 144548.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5296 91.05441 100589.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5297 95.04928 72012.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5298 102.04659 60868.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5299 103.05439 512214.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5300 113.0154 191248.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5301 115.0543 61507.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5302 116.06211 61856.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5303 125.01532 6037114.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5304 126.01882 85997.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5305 127.01254 4019573.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5306 129.07021 226797.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5307 130.078 602958.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5308 137.01562 331896.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5309 139.0309 780894.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5310 140.99162 137268.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5311 141.00285 65567.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5312 141.01048 108664.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5313 151.03107 202825.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5314 165.04663 986782.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5315 173.50876 86407.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5316 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5317 SCANNUMBER: 2459 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5318 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5319 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5320 FORMULA: C13H15N3Cl2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5321 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5322 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5323 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5324 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5325 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5326 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5327 COMPOUND_NAME: Penconazole |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5328 RETENTION_TIME: 6.747501 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5329 PRECURSOR_MZ: 284.0724 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5330 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5331 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5332 NUM PEAKS: 5 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5333 102.04659 746383.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5334 122.99965 1405085.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5335 137.01562 2859486.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5336 158.97626 62049868.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5337 172.99223 3885430.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5338 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5339 SCANNUMBER: 3131 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5340 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5341 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5342 FORMULA: C15H17N3O2Cl2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5343 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5344 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5345 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5346 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5347 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5348 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5349 COMPOUND_NAME: Propiconazole |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5350 RETENTION_TIME: 6.999194 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5351 PRECURSOR_MZ: 342.0777 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5352 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5353 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5354 NUM PEAKS: 5 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5355 122.99965 303053.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5356 158.97626 24240670.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5357 172.9556 1323126.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5358 186.97108 391981.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5359 190.96622 431621.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5360 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5361 SCANNUMBER: 2993 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5362 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5363 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5364 FORMULA: C16H22N3OCl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5365 INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5366 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5367 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5368 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5369 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5370 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5371 COMPOUND_NAME: Tebuconazole |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5372 RETENTION_TIME: 6.933391 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5373 PRECURSOR_MZ: 308.1532 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5374 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5375 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5376 NUM PEAKS: 15 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5377 89.03882 78455.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5378 103.05439 150981.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5379 115.0543 806550.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5380 116.06211 1104744.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5381 125.01532 7312966.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5382 129.07021 192428.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5383 130.078 394675.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5384 133.06488 89665.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5385 137.01562 81241.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5386 139.0309 552019.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5387 143.06068 143813.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5388 144.09352 109186.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5389 151.03107 2225088.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5390 165.04663 474739.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5391 179.0621 93619.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5392 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5393 SCANNUMBER: 1845 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5394 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5395 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5396 FORMULA: C13H11N3OCl2F4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5397 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5398 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5399 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5400 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5401 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5402 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5403 COMPOUND_NAME: Tetraconazole |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5404 RETENTION_TIME: 6.434036 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5405 PRECURSOR_MZ: 372.0302 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5406 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5407 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5408 NUM PEAKS: 6 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5409 115.05463 210733.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5410 149.01559 493803.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5411 150.02344 1143618.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5412 158.97679 15780315.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5413 176.96693 301907.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5414 184.99236 249943.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5415 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5416 SCANNUMBER: 2640 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5417 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5418 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5419 FORMULA: C15H15N3OClF3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5420 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5421 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5422 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5423 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5424 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5425 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5426 COMPOUND_NAME: Triflumizole |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5427 RETENTION_TIME: 6.821252 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5428 PRECURSOR_MZ: 346.094 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5429 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5430 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5431 NUM PEAKS: 2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5432 278.05542 29552484.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5433 346.09351 955540.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5434 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5435 SCANNUMBER: 2549 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5436 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5437 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5438 FORMULA: C17H20N3OCl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5439 INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5440 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5441 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5442 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5443 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5444 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5445 COMPOUND_NAME: Triticonazole |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5446 RETENTION_TIME: 6.793731 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5447 PRECURSOR_MZ: 318.1369 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5448 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5449 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5450 NUM PEAKS: 59 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5451 89.03882 57349.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5452 91.05464 43853.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5453 95.04953 68354.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5454 95.08585 78735.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5455 105.04505 52373.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5456 105.07019 44975.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5457 109.06509 75668.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5458 109.10148 51915.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5459 113.01572 53023.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5460 115.05463 68376.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5461 123.0806 45319.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5462 124.08866 67815.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5463 125.0157 4347652.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5464 127.01254 310325.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5465 128.06239 303332.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5466 130.078 46406.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5467 138.99483 44710.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5468 139.03134 105057.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5469 141.0033 76537.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5470 141.01048 71845.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5471 141.07028 162099.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5472 142.07797 64263.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5473 145.0649 84426.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5474 149.01559 164192.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5475 150.97079 108504.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5476 151.01263 78052.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5477 151.03107 81877.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5478 152.0202 168874.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5479 152.06247 59642.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5480 153.06992 138585.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5481 154.07816 168480.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5482 155.00728 52088.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5483 155.06064 174636.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5484 155.07307 63253.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5485 155.08603 105852.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5486 156.09389 497246.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5487 160.97346 52002.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5488 161.97681 59631.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5489 162.0233 93274.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5490 162.97058 1449389.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5491 163.0309 743940.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5492 165.04663 51233.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5493 165.06996 567265.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5494 166.07343 191274.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5495 167.0768 126513.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5496 167.08606 45824.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5497 174.97041 93433.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5498 175.0313 553302.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5499 176.03931 76155.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5500 177.04655 73758.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5501 178.96568 128779.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5502 181.10179 157033.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5503 185.07611 76498.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5504 188.98663 142622.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5505 189.04662 686868.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5506 189.05568 66741.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5507 190.04179 48399.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5508 191.06258 581232.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5509 196.12456 74697.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5510 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5511 SCANNUMBER: 3229 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5512 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5513 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5514 FORMULA: C43H69NO10 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5515 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5516 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5517 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5518 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5519 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5520 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5521 COMPOUND_NAME: Spinetoram L |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5522 RETENTION_TIME: 6.970665 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5523 PRECURSOR_MZ: 760.5021 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5524 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5525 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5526 NUM PEAKS: 21 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5527 85.06505 76410.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5528 87.04429 159491.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5529 95.04928 101292.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5530 97.06514 990457.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5531 98.09655 3217928.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5532 99.04415 293676.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5533 99.08067 604833.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5534 101.06004 88798.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5535 111.04435 94328.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5536 115.0755 369305.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5537 124.11241 164399.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5538 125.05997 306356.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5539 127.07556 185334.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5540 142.12299 6861919.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5541 157.08623 113064.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5542 160.13321 150610.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5543 169.10155 133452.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5544 173.50752 93996.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5545 183.11732 117521.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5546 211.11166 121662.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5547 213.09132 89441.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5548 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5549 SCANNUMBER: 3373 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5550 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5551 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5552 FORMULA: C49H75NO13 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5553 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5554 SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5555 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5556 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5557 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5558 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5559 COMPOUND_NAME: Emamectin benzoate |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5560 RETENTION_TIME: 6.999389 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5561 PRECURSOR_MZ: 886.5328 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5562 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5563 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5564 NUM PEAKS: 11 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5565 95.04928 292923.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5566 98.06031 268499.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5567 108.08107 688810.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5568 109.10148 229513.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5569 114.0916 233366.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5570 119.08569 201386.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5571 123.11689 375128.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5572 126.09174 1876739.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5573 140.10709 213152.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5574 158.11794 18414448.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5575 173.50876 230972.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5576 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5577 SCANNUMBER: 1283 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5578 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5579 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5580 FORMULA: C20H33NO |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5581 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5582 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5583 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5584 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5585 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5586 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5587 COMPOUND_NAME: Fenpropimorph |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5588 RETENTION_TIME: 4.613603 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5589 PRECURSOR_MZ: 304.2642 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5590 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5591 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5592 NUM PEAKS: 14 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5593 91.05441 1025363.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5594 98.09655 5764430.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5595 102.09142 427096.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5596 105.0699 3838997.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5597 107.08563 608609.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5598 116.10709 2962134.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5599 117.06997 1187727.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5600 119.08569 5923314.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5601 130.1226 4460902.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5602 132.09351 5501752.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5603 145.10147 350602.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5604 147.11678 29169826.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5605 161.13254 881881.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5606 304.26379 2555976.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5607 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5608 SCANNUMBER: 4501 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5609 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5610 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5611 FORMULA: C21H24O4Cl2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5612 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5613 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5614 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5615 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5616 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5617 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5618 COMPOUND_NAME: Spirodiclofen |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5619 RETENTION_TIME: 7.279784 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5620 PRECURSOR_MZ: 411.1127 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5621 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5622 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5623 NUM PEAKS: 3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5624 313.03357 548684.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5625 313.03952 12618725.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5626 411.11246 2380661.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5627 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5628 SCANNUMBER: 2899 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5629 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5630 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5631 FORMULA: C41H65NO10 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5632 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5633 SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5634 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5635 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5636 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5637 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5638 COMPOUND_NAME: Spinosad |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5639 RETENTION_TIME: 6.884336 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5640 PRECURSOR_MZ: 732.4695 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5641 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5642 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5643 NUM PEAKS: 24 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5644 85.06505 290872.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5645 95.08585 281431.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5646 97.06514 4107321.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5647 98.09655 11811636.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5648 99.04415 1980639.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5649 99.08067 1702591.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5650 101.05976 1777858.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5651 113.05991 355791.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5652 115.0755 428942.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5653 124.11241 549097.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5654 125.05997 1372437.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5655 129.09106 504378.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5656 142.12299 24420248.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5657 145.08598 799808.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5658 155.08551 1085827.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5659 157.08623 650576.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5660 160.13321 457492.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5661 169.10155 538427.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5662 173.50937 310025.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5663 183.08075 246373.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5664 197.09599 753984.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5665 199.07574 416158.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5666 201.0916 354498.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5667 225.09103 339682.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5668 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5669 SCANNUMBER: 1978 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5670 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5671 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5672 FORMULA: C21H27NO5 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5673 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5674 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5675 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5676 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5677 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5678 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5679 COMPOUND_NAME: Spirotetramat |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5680 RETENTION_TIME: 6.637813 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5681 PRECURSOR_MZ: 374.1972 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5682 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5683 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5684 NUM PEAKS: 25 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5685 117.07031 3145654.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5686 119.08569 1788706.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5687 131.08598 559926.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5688 143.08594 1443391.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5689 145.06535 755443.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5690 145.10147 3741174.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5691 147.08087 660014.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5692 155.08603 1939864.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5693 157.10155 488130.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5694 160.11253 518572.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5695 169.10155 615151.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5696 173.06003 2045691.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5697 173.09608 1047769.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5698 182.10933 614118.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5699 183.11732 922964.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5700 188.10699 1101991.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5701 192.09375 469162.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5702 197.13313 1231311.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5703 207.11739 667038.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5704 216.10236 45921764.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5705 225.12729 615992.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5706 244.13345 5845476.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5707 253.12317 483222.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5708 270.14972 5260680.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5709 302.17508 467268.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5710 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5711 SCANNUMBER: 2785 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5712 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5713 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5714 FORMULA: C42H69NO10 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5715 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5716 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5717 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5718 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5719 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5720 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5721 COMPOUND_NAME: Spinetoram J |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5722 RETENTION_TIME: 6.875065 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5723 PRECURSOR_MZ: 748.4996 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5724 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5725 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5726 NUM PEAKS: 19 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5727 87.04429 367892.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5728 95.04928 288081.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5729 97.06488 2777411.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5730 98.09655 8992013.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5731 99.04415 801171.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5732 99.08067 1598443.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5733 111.04435 203657.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5734 115.0755 975367.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5735 124.11241 446241.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5736 125.05997 894301.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5737 127.07556 507677.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5738 142.12299 18851726.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5739 157.08623 430463.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5740 157.10155 1058798.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5741 160.13321 524113.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5742 171.11707 230127.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5743 199.11194 246050.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5744 203.10715 581698.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5745 217.12222 236328.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5746 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5747 SCANNUMBER: 1646 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5748 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5749 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5750 FORMULA: C25H24N4F6 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5751 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5752 SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5753 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5754 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5755 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5756 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5757 COMPOUND_NAME: Hydramethylnon |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5758 RETENTION_TIME: 6.67979 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5759 PRECURSOR_MZ: 495.1986 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5760 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5761 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5762 NUM PEAKS: 48 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5763 86.09703 592073.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5764 97.07668 1102254.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5765 102.04713 162761.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5766 109.07671 152336.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5767 111.09241 210434.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5768 112.08799 1438576.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5769 112.1001 1334338.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5770 113.10799 1043525.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5771 126.10352 2018271.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5772 127.11132 687935.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5773 128.1188 2868988.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5774 151.03604 3123530.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5775 153.11414 318101.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5776 159.04243 1900688.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5777 163.12367 266550.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5778 169.04726 264978.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5779 171.04259 9972201.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5780 178.04718 949330.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5781 183.04219 978938.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5782 196.0376 218268.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5783 198.05374 693364.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5784 209.05803 231723.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5785 213.06461 1076938.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5786 214.04874 274804.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5787 218.05339 138241.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5788 223.04858 173264.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5789 225.06474 1428863.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5790 238.05968 4320120.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5791 239.08025 155000.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5792 247.08057 319312.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5793 253.14586 318558.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5794 255.08643 272181.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5795 267.08603 1563035.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5796 270.13541 250539.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5797 281.12677 392614.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5798 295.14307 440522.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5799 298.08517 500719.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5800 298.15424 170519.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5801 299.09323 317366.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5802 307.14276 192450.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5803 323.14941 13337730.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5804 328.07541 186287.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5805 334.15344 701456.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5806 348.08228 404641.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5807 353.0658 262110.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5808 366.07346 193709.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5809 368.08932 5815862.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5810 495.20059 2433116.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5811 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5812 SCANNUMBER: 742 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5813 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5814 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5815 FORMULA: C11H16N2O2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5816 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5817 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5818 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5819 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5820 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5821 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5822 COMPOUND_NAME: Aminocarb_1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5823 RETENTION_TIME: 0.8035756 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5824 PRECURSOR_MZ: 209.129 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5825 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5826 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5827 NUM PEAKS: 5 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5828 120.05733 176701.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5829 122.06016 1917070.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5830 136.07611 928093.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5831 137.08363 8823033.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5832 152.10725 186336.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5833 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5834 SCANNUMBER: 1198 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5835 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5836 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5837 FORMULA: C11H16N2O2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5838 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5839 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5840 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5841 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5842 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5843 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5844 COMPOUND_NAME: Aminocarb_2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5845 RETENTION_TIME: 1.13997 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5846 PRECURSOR_MZ: 209.129 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5847 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5848 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5849 NUM PEAKS: 5 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5850 120.05733 247123.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5851 122.06016 2666029.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5852 136.07611 1253139.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5853 137.08363 12201258.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5854 152.10725 242082.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5855 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5856 SCANNUMBER: 687 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5857 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5858 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5859 FORMULA: C9H20N2O2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5860 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5861 SMILES: CCCOC(=NCCCN(C)C)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5862 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5863 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5864 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5865 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5866 COMPOUND_NAME: Propamocarb_1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5867 RETENTION_TIME: 0.7535679 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5868 PRECURSOR_MZ: 189.1603 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5869 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5870 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5871 NUM PEAKS: 2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5872 86.0966 201548.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5873 102.05516 5038638.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5874 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5875 SCANNUMBER: 1108 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5876 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5877 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5878 FORMULA: C9H20N2O2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5879 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5880 SMILES: CCCOC(=NCCCN(C)C)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5881 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5882 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5883 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5884 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5885 COMPOUND_NAME: Propamocarb_2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5886 RETENTION_TIME: 1.081971 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5887 PRECURSOR_MZ: 189.1603 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5888 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5889 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5890 NUM PEAKS: 2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5891 86.0966 107829.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5892 102.05516 2507023.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5893 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5894 SCANNUMBER: 711 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5895 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5896 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5897 FORMULA: C11H15N3O2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5898 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5899 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5900 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5901 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5902 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5903 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5904 COMPOUND_NAME: Formetanate_1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5905 RETENTION_TIME: 0.7730471 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5906 PRECURSOR_MZ: 222.1239 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5907 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5908 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5909 NUM PEAKS: 13 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5910 93.03365 1796.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5911 107.04935 1981.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5912 111.04435 82262.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5913 118.04142 1927.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5914 120.04462 150907.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5915 121.03984 67610.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5916 122.06016 5909.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5917 122.75254 1678.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5918 150.98424 1930.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5919 165.1024 143887.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5920 173.50876 2616.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5921 200.05632 2056.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5922 208.52768 2170.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5923 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5924 SCANNUMBER: 1161 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5925 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5926 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5927 FORMULA: C11H15N3O2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5928 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5929 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5930 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5931 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5932 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5933 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5934 COMPOUND_NAME: Formetanate_2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5935 RETENTION_TIME: 1.13043 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5936 PRECURSOR_MZ: 222.1239 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5937 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5938 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5939 NUM PEAKS: 15 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5940 91.05441 6330.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5941 93.03365 27201.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5942 107.04935 4024.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5943 111.04435 131558.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5944 115.05429 3711.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5945 117.06996 5571.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5946 118.04177 4476.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5947 120.04462 274740.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5948 121.03984 113412.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5949 122.06016 7843.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5950 124.07605 4049.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5951 135.04427 4178.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5952 145.06488 3067.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5953 164.95049 3848.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5954 165.1024 263802.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5955 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5956 SCANNUMBER: 1328 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5957 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5958 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5959 FORMULA: C12H18N2O2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5960 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5961 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5962 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5963 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5964 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5965 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5966 COMPOUND_NAME: Mexacarbate |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5967 RETENTION_TIME: 1.682191 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5968 PRECURSOR_MZ: 223.1443 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5969 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5970 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5971 NUM PEAKS: 5 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5972 134.07283 2632951.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5973 136.07611 26036728.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5974 150.092 1572118.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5975 151.09932 54847764.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5976 166.12282 1541928.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5977 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5978 SCANNUMBER: 3999 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5979 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5980 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5981 FORMULA: C19H21N2OCl |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5982 INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5983 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5984 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5985 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5986 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5987 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5988 COMPOUND_NAME: Monceren |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5989 RETENTION_TIME: 7.14553 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5990 PRECURSOR_MZ: 329.1426 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5991 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5992 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5993 NUM PEAKS: 5 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5994 89.03881 550831.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5995 94.06543 635265.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5996 106.06545 446416.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5997 125.01307 512150.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5998 125.01532 37442116.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
5999 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6000 SCANNUMBER: 2271 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6001 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6002 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6003 FORMULA: C16H16N2O4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6004 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6005 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6006 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6007 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6008 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6009 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6010 COMPOUND_NAME: Desmedipham |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6011 RETENTION_TIME: 6.430396 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6012 PRECURSOR_MZ: 301.1192 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6013 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6014 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6015 NUM PEAKS: 3 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6016 136.03947 1773399.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6017 154.04993 1002798.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6018 182.08162 6480130.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6019 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6020 SCANNUMBER: 2458 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6021 IONMODE: positive |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6022 SPECTRUMTYPE: Centroid |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6023 FORMULA: C16H16N2O4 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6024 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6025 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6026 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6027 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6028 IONIZATION: ESI+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6029 LICENSE: CC BY-NC |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6030 COMPOUND_NAME: Phenmedipham |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6031 RETENTION_TIME: 6.570995 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6032 PRECURSOR_MZ: 301.1185 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6033 ADDUCT: [M+H]+ |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6034 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6035 NUM PEAKS: 2 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6036 136.03947 2596929.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6037 168.06587 7038054.0 |
|
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
6038 |