Mercurial > repos > recetox > matchms_formatter
annotate test-data/convert/harmonized_msp_peakcomments_out.msp @ 9:715fe77be601 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
| author | recetox |
|---|---|
| date | Thu, 25 May 2023 09:06:00 +0000 |
| parents | |
| children | 1b09315a3f87 |
| rev | line source |
|---|---|
|
9
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1 SCANNUMBER: 1161 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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changeset
|
4 FORMULA: C4H10NO3PS |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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changeset
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5 INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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6 INCHI: |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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7 SMILES: COP(=O)(N=C(O)C)SC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
8 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
9 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
10 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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changeset
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11 LICENSE: CC BY-NC |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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changeset
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12 COMMENT: |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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changeset
|
13 COMPOUND_NAME: Acephate |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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14 RETENTION_TIME: 1.232997 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
15 PRECURSOR_MZ: 184.0194 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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16 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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17 COLLISION_ENERGY: |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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18 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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19 NUM PEAKS: 16 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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20 90.09368 1128.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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21 93.11512 1241.0 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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22 95.10279 1118.0 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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23 101.31465 1152.0 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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24 102.90688 1322.0 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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25 103.98039 1201.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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26 112.01607 12289.0 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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changeset
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27 112.99994 38027.0 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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28 115.00399 1634.0 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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29 124.98121 922.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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changeset
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30 128.97701 9208.0 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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changeset
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31 132.57193 1350.0 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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32 135.84808 1428.0 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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changeset
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33 142.99275 16419.0 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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changeset
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34 147.94205 1750.0 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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changeset
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35 173.5094 2353.0 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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changeset
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36 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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changeset
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37 SCANNUMBER: 2257 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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38 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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diff
changeset
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39 SPECTRUMTYPE: Centroid |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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changeset
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40 FORMULA: C12H11NO2 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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changeset
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41 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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42 INCHI: |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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43 SMILES: CN=C(Oc1cccc2c1cccc2)O |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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44 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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45 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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46 IONIZATION: ESI+ |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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changeset
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47 LICENSE: CC BY-NC |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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48 COMMENT: |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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49 COMPOUND_NAME: Carbaryl |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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50 RETENTION_TIME: 5.259445 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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51 PRECURSOR_MZ: 202.0863 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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52 ADDUCT: [M+H]+ |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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53 COLLISION_ENERGY: |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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54 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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55 NUM PEAKS: 1 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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changeset
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56 145.06491 1326147.0 "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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changeset
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57 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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changeset
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58 SCANNUMBER: 1516 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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59 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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60 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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61 FORMULA: C8H16NO5P |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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62 INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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63 INCHI: |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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64 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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65 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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66 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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67 IONIZATION: ESI+ |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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changeset
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68 LICENSE: CC BY-NC |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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69 COMMENT: |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
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changeset
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70 COMPOUND_NAME: Dicrotophos |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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71 RETENTION_TIME: 2.025499 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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72 PRECURSOR_MZ: 238.0844 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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73 ADDUCT: [M+H]+ |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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74 COLLISION_ENERGY: |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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75 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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76 NUM PEAKS: 5 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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77 112.074 102027.0 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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changeset
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78 112.07591 9070987.0 "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True" |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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79 127.01563 3230337.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
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80 193.02605 7897744.0 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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81 238.08437 2973124.0 "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True" |
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82 |
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83 SCANNUMBER: 1865 |
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84 IONMODE: positive |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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85 SPECTRUMTYPE: Centroid |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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86 FORMULA: C5H12NO3PS2 |
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87 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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88 INCHI: |
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89 SMILES: CN=C(CSP(=S)(OC)OC)O |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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90 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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91 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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92 IONIZATION: ESI+ |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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93 LICENSE: CC BY-NC |
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94 COMMENT: |
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95 COMPOUND_NAME: Dimethoate |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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96 RETENTION_TIME: 2.866696 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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97 PRECURSOR_MZ: 230.0072 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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98 ADDUCT: [M+H]+ |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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99 COLLISION_ENERGY: |
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100 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
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101 NUM PEAKS: 8 |
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102 88.0219 548446.0 "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True" |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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103 124.98233 183861.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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104 142.99275 722053.0 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS" |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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105 156.95422 80792.0 "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True" |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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106 170.97 1426256.0 "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True" |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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107 197.98123 240915.0 "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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108 198.96501 5415933.0 "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2" |
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715fe77be601
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109 230.00722 497851.0 "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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110 |
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111 SCANNUMBER: 3852 |
|
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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112 IONMODE: positive |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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113 SPECTRUMTYPE: Centroid |
|
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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114 FORMULA: C21H22NO4Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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115 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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116 INCHI: |
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117 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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118 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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119 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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120 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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121 LICENSE: CC BY-NC |
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122 COMMENT: |
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123 COMPOUND_NAME: Dimethomorph |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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124 RETENTION_TIME: 7.060486 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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diff
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125 PRECURSOR_MZ: 388.1316 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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126 ADDUCT: [M+H]+ |
|
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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127 COLLISION_ENERGY: |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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128 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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129 NUM PEAKS: 22 |
|
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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130 114.05532 468862.0 "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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131 125.01571 886745.0 "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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132 138.99484 4138370.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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133 155.0705 425164.0 "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3" |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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134 165.05519 15513399.0 "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3" |
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135 165.06543 350695.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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136 195.08057 386226.0 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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137 215.0262 490061.0 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO" |
|
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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138 223.07544 702025.0 "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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139 227.02576 230514.0 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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140 229.04225 216308.0 "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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parents:
diff
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141 235.07555 241142.0 "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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142 238.09914 1323577.0 "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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diff
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|
143 242.04929 2449236.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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144 243.02142 891584.0 "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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parents:
diff
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|
145 257.03726 578874.0 "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
146 258.04443 3232295.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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parents:
diff
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147 266.0943 358273.0 "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
148 270.04492 608851.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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parents:
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|
149 273.06772 3866006.0 "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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diff
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|
150 286.03912 483547.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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parents:
diff
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|
151 301.06311 4060551.0 "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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parents:
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152 |
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153 SCANNUMBER: 1009 |
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154 IONMODE: positive |
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155 SPECTRUMTYPE: Centroid |
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156 FORMULA: C2H8NO2PS |
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157 INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N |
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158 INCHI: |
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159 SMILES: COP(=O)(SC)N |
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160 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
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161 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
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162 IONIZATION: ESI+ |
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163 LICENSE: CC BY-NC |
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164 COMMENT: |
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165 COMPOUND_NAME: Methamidophos |
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166 RETENTION_TIME: 1.153307 |
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167 PRECURSOR_MZ: 142.0089 |
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168 ADDUCT: [M+H]+ |
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169 COLLISION_ENERGY: |
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170 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
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171 NUM PEAKS: 4 |
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172 98.00042 37721.0 |
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173 109.98272 71172.0 "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True" |
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174 112.01607 2867923.0 |
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175 127.99321 75837.0 "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True" |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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176 |
|
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177 SCANNUMBER: 1924 |
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178 IONMODE: positive |
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179 SPECTRUMTYPE: Centroid |
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180 FORMULA: C7H13O6P |
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181 INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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182 INCHI: |
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183 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C |
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184 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
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185 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
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186 IONIZATION: ESI+ |
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187 LICENSE: CC BY-NC |
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188 COMMENT: |
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189 COMPOUND_NAME: Mevinphos |
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190 RETENTION_TIME: 2.876307 |
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191 PRECURSOR_MZ: 225.0525 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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192 ADDUCT: [M+H]+ |
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193 COLLISION_ENERGY: |
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194 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
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195 NUM PEAKS: 4 |
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196 99.04416 295529.0 "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True" |
|
715fe77be601
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197 127.01563 1960973.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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198 193.02605 1150190.0 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" |
|
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199 225.05209 101872.0 "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True" |
|
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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200 |
|
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201 SCANNUMBER: 1246 |
|
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202 IONMODE: positive |
|
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203 SPECTRUMTYPE: Centroid |
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204 FORMULA: C5H12NO4PS |
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205 INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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206 INCHI: |
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207 SMILES: CN=C(CSP(=O)(OC)OC)O |
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208 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
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209 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
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210 IONIZATION: ESI+ |
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211 LICENSE: CC BY-NC |
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212 COMMENT: |
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213 COMPOUND_NAME: Omethoate |
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214 RETENTION_TIME: 1.33423 |
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215 PRECURSOR_MZ: 214.0303 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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216 ADDUCT: [M+H]+ |
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217 COLLISION_ENERGY: |
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218 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
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219 NUM PEAKS: 5 |
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220 104.01654 86844.0 "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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221 124.98233 194375.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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222 127.01563 4696021.0 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" |
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223 128.97701 47970.0 "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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224 142.99275 4310988.0 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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225 |
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226 SCANNUMBER: 5447 |
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227 IONMODE: positive |
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228 SPECTRUMTYPE: Centroid |
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229 FORMULA: C16H20O6P2S3 |
|
715fe77be601
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230 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N |
|
715fe77be601
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231 INCHI: |
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232 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC |
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233 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
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234 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
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235 IONIZATION: ESI+ |
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236 LICENSE: CC BY-NC |
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237 COMMENT: |
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238 COMPOUND_NAME: Temephos |
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239 RETENTION_TIME: 7.736881 |
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240 PRECURSOR_MZ: 466.9978 |
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241 ADDUCT: [M+H]+ |
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242 COLLISION_ENERGY: |
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243 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
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244 NUM PEAKS: 44 |
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245 124.98233 218400.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" |
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246 125.00596 124192.0 "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True" |
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247 127.01563 590561.0 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" |
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248 139.02167 79978.0 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS" |
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249 139.05467 105470.0 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" |
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250 140.95975 428071.0 "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2" |
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251 142.99275 7482486.0 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True" |
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252 154.99849 619650.0 "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2" |
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253 157.00861 365474.0 "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS" |
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254 171.02641 502869.0 "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S" |
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255 172.03448 151150.0 |
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256 183.02695 176056.0 "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True" |
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257 184.03453 206568.0 |
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258 187.02121 240339.0 "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS" |
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259 199.02151 245544.0 "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True" |
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260 200.02902 385101.0 |
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261 201.03729 198527.0 "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True" |
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262 211.03268 88063.0 "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S" |
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263 215.01689 538632.0 "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True" |
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264 217.03214 259530.0 "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True" |
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265 218.98798 87371.0 "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS" |
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266 219.02972 94609.0 "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5" |
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267 230.99336 108101.0 "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2" |
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268 232.03233 244260.0 |
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269 233.00958 88058.0 "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3" |
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270 247.02538 224924.0 "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3" |
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271 248.03291 127038.0 |
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272 261.98486 132283.0 |
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273 262.99268 185876.0 "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS" |
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274 264.00052 186556.0 |
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275 278.98856 208891.0 "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS" |
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276 293.00336 81563.0 "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS" |
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277 293.99384 84250.0 |
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278 294.96494 87413.0 "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2" |
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279 296.99844 481380.0 "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS" |
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280 298.0065 151600.0 |
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281 311.01453 119733.0 "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3" |
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282 313.01282 181581.0 "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True" |
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283 327.99893 299098.0 |
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284 341.00787 2218540.0 "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True" |
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285 342.01566 293721.0 |
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286 356.03104 227870.0 |
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287 357.03922 75786.0 "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2" |
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288 387.9765 125383.0 |
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289 |
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290 SCANNUMBER: 1625 |
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291 IONMODE: positive |
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292 SPECTRUMTYPE: Centroid |
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293 FORMULA: C4H8O4Cl3P |
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294 INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N |
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295 INCHI: |
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296 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC |
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297 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
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298 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
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299 IONIZATION: ESI+ |
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300 LICENSE: CC BY-NC |
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301 COMMENT: |
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302 COMPOUND_NAME: Trichlorfon |
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303 RETENTION_TIME: 2.242985 |
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715fe77be601
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304 PRECURSOR_MZ: 256.9308 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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305 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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306 COLLISION_ENERGY: |
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307 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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308 NUM PEAKS: 4 |
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309 93.01007 104589.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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310 97.00512 72293.0 "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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311 112.99994 32292.0 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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312 127.01563 3150219.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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313 |
|
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314 SCANNUMBER: 2002 |
|
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315 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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316 SPECTRUMTYPE: Centroid |
|
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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317 FORMULA: C8H18NO4PS2 |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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318 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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319 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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320 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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321 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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322 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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323 IONIZATION: ESI+ |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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324 LICENSE: CC BY-NC |
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715fe77be601
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325 COMMENT: |
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326 COMPOUND_NAME: Vamidothion |
|
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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327 RETENTION_TIME: 2.914602 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
328 PRECURSOR_MZ: 288.0491 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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329 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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330 COLLISION_ENERGY: |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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331 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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332 NUM PEAKS: 3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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333 118.03215 464396.0 "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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334 146.06366 10321336.0 "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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335 288.04907 1456244.0 "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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336 |
|
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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337 SCANNUMBER: 1209 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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338 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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339 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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340 FORMULA: C7H14N2O4S |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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341 INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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342 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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343 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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344 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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345 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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346 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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347 LICENSE: CC BY-NC |
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715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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348 COMMENT: |
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349 COMPOUND_NAME: Aldicarb sulfone |
|
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
350 RETENTION_TIME: 1.483623 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
351 PRECURSOR_MZ: 223.075 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
352 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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353 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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354 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
355 NUM PEAKS: 9 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
356 86.06018 763151.0 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
357 106.03234 330646.0 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
358 120.04782 16624.0 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
359 148.03964 11931.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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360 148.04301 1170924.0 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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|
361 166.05334 738329.0 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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diff
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|
362 208.9567 12192.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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diff
changeset
|
363 223.06381 99297.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
364 223.07454 90546.0 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
365 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
366 SCANNUMBER: 4766 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
367 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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368 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
369 FORMULA: C20H30N2O5S |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
370 INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
371 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
372 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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373 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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|
374 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
375 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
376 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
377 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
378 COMPOUND_NAME: Benfuracarb |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
379 RETENTION_TIME: 7.163228 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
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changeset
|
380 PRECURSOR_MZ: 411.1956 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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|
381 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
382 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
383 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
384 NUM PEAKS: 22 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
385 90.03748 30498.0 "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
386 102.00096 69259.0 "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
387 109.02874 31641.0 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
388 111.08049 29319.0 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
389 112.07591 44046.0 "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
390 115.05431 43630.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
391 116.07085 30236.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
392 125.00558 53990.0 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
393 133.0649 58728.0 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
394 137.05998 23811.0 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
395 143.04921 51685.0 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
396 144.05734 107852.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
397 149.04198 61180.0 "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
398 153.0369 175741.0 "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
399 158.11797 70456.0 "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
400 161.06012 99721.0 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
401 162.0676 971826.0 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
402 167.01654 45521.0 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
403 167.05246 131346.0 "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
404 171.0114 23364.0 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
405 177.03709 172641.0 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
406 195.04765 2265269.0 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
407 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
408 SCANNUMBER: 1209 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
409 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
410 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
411 FORMULA: C7H14N2O4S |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
412 INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
413 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
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|
414 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
415 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
416 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
417 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
418 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
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|
419 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
420 COMPOUND_NAME: Butoxycarboxim |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
421 RETENTION_TIME: 1.483623 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
422 PRECURSOR_MZ: 223.075 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
423 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
424 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
425 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
426 NUM PEAKS: 9 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
427 86.06018 763151.0 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
428 106.03234 330646.0 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
429 120.04782 16624.0 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
430 148.03964 11931.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
431 148.04301 1170924.0 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
432 166.05334 738329.0 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
433 208.9567 12192.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
434 223.06381 99297.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
435 223.07454 90546.0 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
436 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
437 SCANNUMBER: 4928 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
438 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
439 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
440 FORMULA: C18H26N2O5S |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
441 INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
442 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
443 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
444 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
445 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
446 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
447 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
448 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
449 COMPOUND_NAME: Furathiocarb |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
450 RETENTION_TIME: 7.19165 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
451 PRECURSOR_MZ: 383.1642 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
452 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
453 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
454 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
455 NUM PEAKS: 49 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
456 87.02665 170322.0 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
457 90.03748 426298.0 "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
458 91.05442 232061.0 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
459 95.04954 175219.0 "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
460 97.01102 504855.0 "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
461 105.0702 848188.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
462 107.04936 404555.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
463 107.08593 329012.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
464 109.02874 370826.0 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
465 109.0651 289619.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
466 111.0808 200502.0 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
467 115.05464 651489.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
468 116.06246 367386.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
469 117.07032 300497.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
470 118.07793 135317.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
471 121.06524 216247.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
472 122.03665 593314.0 "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
473 123.04434 862460.0 "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
474 125.00596 4842440.0 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
475 131.04935 572523.0 "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
476 133.0649 1461373.0 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
477 134.01871 277355.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
478 134.07285 254631.0 "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
479 135.08093 991426.0 "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
480 137.05998 186090.0 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
481 139.02167 356706.0 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
482 139.05775 475631.0 "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
483 143.04967 427124.0 "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
484 144.05734 1163702.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
485 145.0649 273080.0 "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
486 146.07314 822073.0 "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
487 147.04451 460929.0 "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
488 147.08089 234097.0 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
489 149.00584 154496.0 "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
490 149.04247 1446405.0 "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
491 149.06004 3536863.0 "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
492 153.00082 192002.0 "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
493 153.0374 1282857.0 "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
494 161.06012 1492726.0 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
495 162.0676 9461931.0 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
496 163.07562 216378.0 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
497 164.08348 6924294.0 "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
498 165.09103 228313.0 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
499 167.01654 354658.0 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
500 167.05304 10929155.0 "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
501 171.0114 128914.0 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
502 177.03709 3978125.0 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
503 180.02414 213051.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
504 195.04765 11849349.0 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
505 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
506 SCANNUMBER: 3333 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
507 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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508 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
509 FORMULA: C10H11N3OS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
510 INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
511 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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parents:
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changeset
|
512 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
513 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
514 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
515 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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diff
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516 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
517 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
518 COMPOUND_NAME: Methabenzthiazuron |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
519 RETENTION_TIME: 6.711947 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
520 PRECURSOR_MZ: 222.0702 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
521 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
522 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
523 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
524 NUM PEAKS: 8 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
525 92.0498 456372.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
526 109.01102 367319.0 "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
527 123.01394 375280.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
528 124.02193 2568680.0 "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
529 132.06825 123566.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
530 150.02492 9399192.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
531 163.03316 152108.0 "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
532 165.04836 9598566.0 "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
533 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
534 SCANNUMBER: 1984 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
535 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
536 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
537 FORMULA: C9H16N4OS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
538 INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
539 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
540 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
541 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
542 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
543 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
544 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
545 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
546 COMPOUND_NAME: Tebuthiuron |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
547 RETENTION_TIME: 4.241355 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
548 PRECURSOR_MZ: 229.1121 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
549 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
550 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
551 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
552 NUM PEAKS: 9 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
553 88.0219 230604.0 "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
554 89.01719 2030070.0 "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
555 101.04233 435137.0 "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
556 116.0279 20609154.0 "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
557 141.04826 319289.0 "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
558 142.04346 1851694.0 "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
559 156.05936 1133851.0 "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
560 157.06721 6762498.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
561 172.09081 12592908.0 "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
562 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
563 SCANNUMBER: 2185 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
564 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
565 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
566 FORMULA: C9H8N4OS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
567 INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
568 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
569 SMILES: OC(=Nc1ccccc1)Nc1cnns1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
570 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
571 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
572 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
573 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
574 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
575 COMPOUND_NAME: Thidiazuron |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
576 RETENTION_TIME: 4.909884 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
577 PRECURSOR_MZ: 221.0497 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
578 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
579 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
580 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
581 NUM PEAKS: 7 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
582 92.04957 154355.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
583 94.0652 188105.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
584 95.04929 172328.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
585 102.0123 2547264.0 "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
586 105.04477 127605.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
587 120.04464 76344.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
588 127.99126 615346.0 "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
589 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
590 SCANNUMBER: 2307 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
591 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
592 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
593 FORMULA: C11H15NO2S |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
594 INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
595 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
596 SMILES: CCSCc1ccccc1OC(=NC)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
597 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
598 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
599 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
600 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
601 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
602 COMPOUND_NAME: Ethiofencarb |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
603 RETENTION_TIME: 5.074083 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
604 PRECURSOR_MZ: 226.09 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
605 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
606 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
607 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
608 NUM PEAKS: 6 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
609 95.04929 42106.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
610 105.04477 32913.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
611 107.04936 243964.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
612 120.08101 4266.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
613 134.0966 5759.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
614 147.93529 2678.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
615 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
616 SCANNUMBER: 2724 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
617 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
618 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
619 FORMULA: C11H15NO2S |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
620 INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
621 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
622 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
623 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
624 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
625 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
626 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
627 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
628 COMPOUND_NAME: Methiocarb |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
629 RETENTION_TIME: 6.352629 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
630 PRECURSOR_MZ: 226.0899 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
631 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
632 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
633 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
634 NUM PEAKS: 4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
635 121.06488 799606.0 "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
636 122.07284 96691.0 "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
637 169.06853 4882474.0 "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
638 226.08951 145633.0 "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
639 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
640 SCANNUMBER: 1753 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
641 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
642 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
643 FORMULA: C12H15NO3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
644 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
645 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
646 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
647 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
648 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
649 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
650 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
651 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
652 COMPOUND_NAME: Carbofuran |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
653 RETENTION_TIME: 4.14677 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
654 PRECURSOR_MZ: 222.1128 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
655 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
656 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
657 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
658 NUM PEAKS: 10 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
659 91.05442 804154.0 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
660 95.04929 737907.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
661 105.03379 225770.0 "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
662 105.04506 153330.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
663 111.04436 105844.0 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
664 119.04944 164758.0 "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
665 119.0857 227890.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
666 123.04434 10121862.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
667 137.05997 448261.0 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
668 147.08089 104307.0 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
669 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
670 SCANNUMBER: 4866 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
671 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
672 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
673 FORMULA: C15H15N2O2Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
674 INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
675 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
676 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
677 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
678 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
679 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
680 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
681 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
682 COMPOUND_NAME: Chloroxuron |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
683 RETENTION_TIME: 6.824893 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
684 PRECURSOR_MZ: 291.09 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
685 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
686 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
687 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
688 NUM PEAKS: 34 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
689 94.04169 27706.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
690 98.99973 58512.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
691 106.06546 243512.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
692 118.06519 562204.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
693 119.07315 45536.0 "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
694 120.081 78773.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
695 126.99488 83528.0 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
696 128.06239 310868.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
697 129.01042 87060.0 "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
698 139.00583 288886.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
699 145.0649 99810.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
700 146.06033 24021.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
701 147.06796 35662.0 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
702 149.01559 36207.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
703 152.00261 21619.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
704 154.06534 101982.0 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
705 155.06065 198243.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
706 155.07309 108829.0 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
707 163.03091 1196885.0 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
708 163.08679 138657.0 "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
709 164.09476 19883.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
710 168.05711 61850.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
711 173.50755 33783.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
712 175.03131 42262.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
713 182.05989 34322.0 "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
714 183.06813 160230.0 "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
715 190.04181 279261.0 "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
716 191.02574 49125.0 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
717 211.06313 28451.0 "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
718 218.03699 1977628.0 "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
719 219.04449 20961.0 "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
720 233.15379 75598.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
721 246.03224 40845.0 "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
722 249.18484 96150.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
723 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
724 SCANNUMBER: 2586 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
725 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
726 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
727 FORMULA: C10H13N2OCl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
728 INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
729 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
730 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
731 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
732 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
733 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
734 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
735 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
736 COMPOUND_NAME: Chlortoluron |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
737 RETENTION_TIME: 5.193264 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
738 PRECURSOR_MZ: 213.0795 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
739 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
740 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
741 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
742 NUM PEAKS: 14 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
743 89.03883 57032.0 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
744 95.04929 125786.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
745 96.04461 17062.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
746 98.99973 31149.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
747 104.04956 355337.0 "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
748 105.04477 72262.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
749 105.05748 49060.0 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
750 113.01541 282031.0 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
751 125.01533 380427.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
752 132.04463 44913.0 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
753 133.05254 86668.0 "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
754 140.02612 1662428.0 "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
755 153.02165 91587.0 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
756 168.02145 83345.0 "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
757 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
758 SCANNUMBER: 2273 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
759 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
760 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
761 FORMULA: C11H22N2O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
762 INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
763 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
764 SMILES: CN(C(=NC1CCCCCCC1)O)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
765 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
766 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
767 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
768 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
769 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
770 COMPOUND_NAME: Cycluron |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
771 RETENTION_TIME: 5.00998 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
772 PRECURSOR_MZ: 199.1809 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
773 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
774 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
775 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
776 NUM PEAKS: 4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
777 89.07108 1303776.0 "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
778 111.11694 18709.0 "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
779 147.92079 14411.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
780 147.93768 15209.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
781 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
782 SCANNUMBER: 3582 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
783 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
784 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
785 FORMULA: C14H21NO4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
786 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
787 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
788 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
789 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
790 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
791 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
792 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
793 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
794 COMPOUND_NAME: Diethofencarb |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
795 RETENTION_TIME: 6.124817 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
796 PRECURSOR_MZ: 268.1547 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
797 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
798 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
799 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
800 NUM PEAKS: 7 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
801 152.07103 98482.0 "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
802 180.06563 117586.0 "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
803 180.10194 441784.0 "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
804 198.0762 507187.0 "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
805 208.09682 172166.0 "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
806 226.10776 6612320.0 "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
807 268.15411 115526.0 "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
808 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
809 SCANNUMBER: 5619 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
810 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
811 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
812 FORMULA: C14H9N2O2ClF2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
813 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
814 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
815 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
816 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
817 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
818 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
819 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
820 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
821 COMPOUND_NAME: Diflubenzuron |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
822 RETENTION_TIME: 6.959446 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
823 PRECURSOR_MZ: 311.0396 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
824 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
825 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
826 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
827 NUM PEAKS: 3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
828 141.01498 340685.0 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
829 158.04167 9035608.0 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
830 311.03952 2283440.0 "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
831 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
832 SCANNUMBER: 3192 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
833 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
834 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
835 FORMULA: C9H10N2OCl2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
836 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
837 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
838 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
839 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
840 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
841 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
842 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
843 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
844 COMPOUND_NAME: Diuron |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
845 RETENTION_TIME: 5.711479 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
846 PRECURSOR_MZ: 233.0248 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
847 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
848 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
849 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
850 NUM PEAKS: 8 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
851 123.99487 30141.0 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
852 125.00295 82231.0 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
853 132.96072 233186.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
854 151.03258 25890.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
855 152.99777 66942.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
856 159.97182 940217.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
857 172.96721 73012.0 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
858 187.96654 38425.0 "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
859 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
860 SCANNUMBER: 1320 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
861 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
862 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
863 FORMULA: C11H13NO4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
864 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
865 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
866 SMILES: CN=C(Oc1ccccc1C1OCCO1)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
867 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
868 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
869 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
870 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
871 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
872 COMPOUND_NAME: Dioxacarb |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
873 RETENTION_TIME: 2.808769 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
874 PRECURSOR_MZ: 224.092 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
875 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
876 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
877 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
878 NUM PEAKS: 6 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
879 95.04929 26554.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
880 123.04434 805609.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
881 162.05486 264649.0 "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
882 167.07042 1519113.0 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
883 208.95668 21966.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
884 224.12801 18664.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
885 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
886 SCANNUMBER: 1667 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
887 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
888 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
889 FORMULA: C11H13NO4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
890 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
891 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
892 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
893 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
894 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
895 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
896 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
897 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
898 COMPOUND_NAME: Bendiocarb |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
899 RETENTION_TIME: 4.036841 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
900 PRECURSOR_MZ: 224.092 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
901 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
902 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
903 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
904 NUM PEAKS: 4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
905 109.02843 576717.0 "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
906 167.07042 2075283.0 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
907 224.092 50305.0 "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
908 224.12801 22894.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
909 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
910 SCANNUMBER: 2735 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
911 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
912 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
913 FORMULA: C12H17NO2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
914 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
915 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
916 SMILES: CCC(c1ccccc1OC(=NC)O)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
917 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
918 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
919 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
920 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
921 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
922 COMPOUND_NAME: Fenobucarb |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
923 RETENTION_TIME: 5.279047 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
924 PRECURSOR_MZ: 208.1339 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
925 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
926 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
927 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
928 NUM PEAKS: 5 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
929 95.04929 2304002.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
930 151.1118 339052.0 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
931 152.07103 1283617.0 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
932 208.13309 261671.0 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
933 208.15242 67196.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
934 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
935 SCANNUMBER: 7794 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
936 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
937 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
938 FORMULA: C21H11N2O3ClF6 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
939 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
940 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
941 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
942 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
943 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
944 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
945 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
946 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
947 COMPOUND_NAME: Flufenoxuron |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
948 RETENTION_TIME: 7.258582 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
949 PRECURSOR_MZ: 489.044 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
950 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
951 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
952 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
953 NUM PEAKS: 9 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
954 140.03102 198040.0 "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
955 141.01498 8731300.0 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
956 141.02489 125031.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
957 158.04167 5469943.0 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
958 306.03055 226666.0 "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
959 326.76685 460767.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
960 328.76389 301405.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
961 407.68225 401379.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
962 409.68002 103253.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
963 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
964 SCANNUMBER: 1879 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
965 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
966 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
967 FORMULA: C10H11N2OF3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
968 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
969 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
970 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
971 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
972 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
973 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
974 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
975 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
976 COMPOUND_NAME: Fluometuron |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
977 RETENTION_TIME: 4.295248 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
978 PRECURSOR_MZ: 233.0903 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
979 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
980 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
981 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
982 NUM PEAKS: 14 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
983 133.02617 72647.0 "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
984 140.03056 412576.0 "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
985 141.02579 30382.0 "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
986 145.02599 1001995.0 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
987 148.03093 43335.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
988 160.03375 16242.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
989 160.037 1435798.0 "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
990 163.0365 19807.0 "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
991 168.02554 576288.0 "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
992 173.03194 272722.0 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
993 173.50755 34131.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
994 178.04784 113811.0 "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
995 188.03226 109696.0 "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
996 192.06305 82452.0 "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
997 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
998 SCANNUMBER: 3521 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
999 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1000 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1001 FORMULA: C12H10N3OCl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1002 INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1003 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1004 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1005 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1006 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1007 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1008 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1009 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1010 COMPOUND_NAME: Forchlorfenuron |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1011 RETENTION_TIME: 6.068144 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1012 PRECURSOR_MZ: 248.0593 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1013 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1014 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1015 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1016 NUM PEAKS: 6 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1017 93.04498 1144138.0 "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1018 94.06544 222850.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1019 111.05567 15214406.0 "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1020 129.02182 20609304.0 "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1021 137.03458 1954463.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1022 155.00107 2962225.0 "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1023 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1024 SCANNUMBER: 1109 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1025 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1026 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1027 FORMULA: C12H15NO4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1028 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1029 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1030 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1031 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1032 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1033 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1034 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1035 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1036 COMPOUND_NAME: 3-Hydroxycarbofuran |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1037 RETENTION_TIME: 2.534817 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1038 PRECURSOR_MZ: 238.1075 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1039 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1040 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1041 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1042 NUM PEAKS: 7 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1043 135.08051 61121.0 "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1044 163.07562 1270756.0 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1045 181.08611 3459316.0 "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1046 207.06541 67306.0 "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1047 208.95668 38515.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1048 220.09669 446913.0 "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1049 238.10802 398788.0 "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1050 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1051 SCANNUMBER: 7519 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1052 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1053 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1054 FORMULA: C22H17N3O7ClF3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1055 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1056 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1057 SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1058 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1059 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1060 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1061 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1062 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1063 COMPOUND_NAME: Indoxacarb |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1064 RETENTION_TIME: 7.23968 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1065 PRECURSOR_MZ: 528.0795 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1066 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1067 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1068 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1069 NUM PEAKS: 38 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1070 104.04956 303700.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1071 127.04175 99545.0 "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1072 128.06201 117126.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1073 132.04463 290691.0 "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1074 134.0237 264912.0 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1075 137.0152 94534.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1076 142.06526 75186.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1077 149.01559 214826.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1078 150.0106 1405054.0 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1079 155.06065 232073.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1080 160.05058 254333.0 "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1081 162.01057 1521152.0 "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1082 163.01862 86648.0 "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1083 163.03091 132653.0 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1084 164.02652 208730.0 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1085 165.03412 90438.0 "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1086 167.0258 357529.0 "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1087 168.02145 1690027.0 "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1088 174.99464 101678.0 "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1089 177.01054 92638.0 "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1090 177.03394 231314.0 "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1091 179.02611 358184.0 "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1092 180.02089 413839.0 "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1093 182.03682 119810.0 "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1094 189.02151 643960.0 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1095 190.00526 1446936.0 "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1096 190.04744 486518.0 "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1097 194.03688 93119.0 "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1098 195.02061 551503.0 "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1099 203.01863 7362278.0 "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1100 204.00897 308332.0 "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1101 207.02065 269934.0 "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1102 208.01628 221573.0 "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1103 215.04312 81774.0 "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1104 217.01668 489943.0 "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1105 218.04218 536326.0 "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1106 219.03232 457473.0 "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1107 223.01553 87858.0 "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1108 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1109 SCANNUMBER: 3798 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1110 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1111 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1112 FORMULA: C18H28N2O3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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parents:
diff
changeset
|
1113 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
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parents:
diff
changeset
|
1114 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1115 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1116 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1117 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1118 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1119 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1120 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1121 COMPOUND_NAME: Iprovalicarb |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1122 RETENTION_TIME: 6.291288 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1123 PRECURSOR_MZ: 321.218 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1124 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1125 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1126 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1127 NUM PEAKS: 9 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1128 116.07085 2061421.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1129 117.10262 213026.0 "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1130 119.0857 8088768.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1131 144.06569 976637.0 "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1132 158.11795 349762.0 "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1133 161.09248 110448.0 "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1134 186.11298 1809182.0 "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1135 203.13902 3619220.0 "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1136 321.21719 658523.0 "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1137 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1138 SCANNUMBER: 2221 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1139 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1140 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1141 FORMULA: C12H18N2O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1142 INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1143 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1144 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1145 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1146 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1147 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1148 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1149 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1150 COMPOUND_NAME: Isoproturon |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1151 RETENTION_TIME: 4.953308 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1152 PRECURSOR_MZ: 207.1494 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1153 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1154 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1155 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1156 NUM PEAKS: 27 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1157 91.05442 804905.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1158 92.04957 254047.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1159 93.0575 33128.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1160 93.07003 116103.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1161 94.06519 63492.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1162 95.04929 164116.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1163 103.05439 51947.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1164 104.0621 43995.0 "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1165 105.04477 78368.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1166 105.06991 101627.0 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1167 106.06517 86652.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1168 107.08415 19657.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1169 107.08563 575392.0 "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1170 108.08108 26529.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1171 109.0651 34575.0 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1172 115.05431 109513.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1173 117.06998 312366.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1174 118.06519 123299.0 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1175 119.0606 36796.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1176 119.07315 606574.0 "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1177 120.04464 242145.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1178 132.08089 72884.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1179 134.0966 1730390.0 "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1180 137.09615 58215.0 "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1181 147.0919 129941.0 "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1182 162.09142 42617.0 "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1183 165.10242 74899.0 "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1184 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1185 SCANNUMBER: 3991 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1186 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1187 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1188 FORMULA: C9H10N2O2Cl2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1189 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1190 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1191 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1192 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1193 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1194 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1195 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1196 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1197 COMPOUND_NAME: Linuron |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1198 RETENTION_TIME: 6.428301 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1199 PRECURSOR_MZ: 249.0202 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1200 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1201 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1202 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1203 NUM PEAKS: 17 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1204 123.99524 160993.0 "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1205 125.00295 934482.0 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1206 126.01085 53171.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1207 127.0187 34132.0 "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1208 132.96072 2098030.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1209 133.96875 42332.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1210 142.00574 58394.0 "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1211 153.02165 907640.0 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1212 154.02942 31975.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1213 159.97182 1453641.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1214 160.97951 1564652.0 "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1215 165.02161 76894.0 "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1216 167.0009 34764.0 "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1217 173.98759 32777.0 "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1218 181.0168 457538.0 "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1219 182.02429 570846.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1220 216.99352 182540.0 "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1221 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1222 SCANNUMBER: 2948 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1223 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1224 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1225 FORMULA: C9H11N2O2Br |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1226 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1227 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1228 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1229 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1230 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1231 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1232 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1233 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1234 COMPOUND_NAME: Metobromuron |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1235 RETENTION_TIME: 5.555997 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1236 PRECURSOR_MZ: 259.0081 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1237 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1238 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1239 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1240 NUM PEAKS: 15 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1241 90.03403 60649.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1242 91.04183 2389714.0 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1243 92.04957 214805.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1244 93.0575 47461.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1245 110.06014 105724.0 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1246 119.0606 1438162.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1247 120.06829 52547.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1248 131.06062 84354.0 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1249 142.94916 1281698.0 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1250 147.05553 745419.0 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1251 148.06332 717928.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1252 169.95995 3654354.0 "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1253 170.96819 2866842.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1254 183.97557 70285.0 "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1255 226.98169 352678.0 "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1256 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1257 SCANNUMBER: 2345 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1258 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1259 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1260 FORMULA: C9H11N2O2Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1261 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1262 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1263 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1264 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1265 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1266 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1267 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1268 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1269 COMPOUND_NAME: Monolinuron |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1270 RETENTION_TIME: 5.086284 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1271 PRECURSOR_MZ: 215.0587 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1272 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1273 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1274 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1275 NUM PEAKS: 16 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1276 90.03403 245033.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1277 91.04183 266487.0 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1278 92.0498 149734.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1279 93.0575 65470.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1280 98.99973 5081895.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1281 100.00744 171810.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1282 119.0606 1725493.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1283 120.06829 76212.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1284 126.01085 4292995.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1285 127.01831 4179362.0 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1286 131.06062 91755.0 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1287 140.02657 95768.0 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1288 141.02174 52283.0 "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1289 147.05553 873918.0 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1290 148.06332 1071865.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1291 183.03224 448058.0 "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1292 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1293 SCANNUMBER: 6056 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1294 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1295 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1296 FORMULA: C17H19NO4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1297 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1298 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1299 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1300 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1301 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1302 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1303 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1304 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1305 COMPOUND_NAME: Fenoxycarb |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1306 RETENTION_TIME: 7.007411 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1307 PRECURSOR_MZ: 302.1392 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1308 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1309 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1310 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1311 NUM PEAKS: 4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1312 88.03963 3398675.0 "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1313 116.07085 7870537.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1314 256.09756 3714539.0 "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1315 302.13986 4154405.0 "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1316 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1317 SCANNUMBER: 1173 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1318 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1319 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1320 FORMULA: C9H12N2O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1321 INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1322 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1323 SMILES: CN(C(=Nc1ccccc1)O)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1324 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1325 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1326 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1327 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1328 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1329 COMPOUND_NAME: Fenuron |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1330 RETENTION_TIME: 2.603287 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1331 PRECURSOR_MZ: 165.1026 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1332 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1333 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1334 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1335 NUM PEAKS: 8 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1336 90.94795 13666.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1337 92.04957 465012.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1338 93.0575 10288.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1339 95.0478 10698.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1340 95.04929 620773.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1341 104.96333 7099.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1342 105.04477 391134.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1343 120.04464 89335.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1344 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1345 SCANNUMBER: 2001 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1346 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1347 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1348 FORMULA: C11H15NO2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1349 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1350 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1351 SMILES: CN=C(Oc1ccccc1C(C)C)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1352 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1353 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1354 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1355 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1356 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1357 COMPOUND_NAME: Isoprocarb |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1358 RETENTION_TIME: 4.552796 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1359 PRECURSOR_MZ: 194.1181 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1360 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1361 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1362 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1363 NUM PEAKS: 4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1364 95.04929 1741248.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1365 137.09615 1255669.0 "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1366 152.07103 658146.0 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1367 194.11743 393850.0 "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1368 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1369 SCANNUMBER: 8910 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1370 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1371 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1372 FORMULA: C19H18N3O4Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1373 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1374 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1375 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1376 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1377 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1378 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1379 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1380 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1381 COMPOUND_NAME: Pyraclostrobin |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1382 RETENTION_TIME: 7.421628 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1383 PRECURSOR_MZ: 388.107 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1384 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1385 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1386 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1387 NUM PEAKS: 11 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1388 162.0554 983545.0 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1389 163.06332 1950324.0 "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1390 164.07108 4818863.0 "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1391 194.08186 23217608.0 "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1392 296.05423 282175.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1393 296.05969 5986147.0 "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1394 324.05402 1024635.0 "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1395 356.07611 701579.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1396 356.08151 2958382.0 "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1397 357.08807 317478.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1398 388.10776 6476718.0 "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1399 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1400 SCANNUMBER: 3358 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1401 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1402 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1403 FORMULA: C14H20N2O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1404 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1405 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1406 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1407 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1408 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1409 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1410 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1411 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1412 COMPOUND_NAME: Siduron_1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1413 RETENTION_TIME: 5.922128 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1414 PRECURSOR_MZ: 233.1652 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1415 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1416 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1417 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1418 NUM PEAKS: 8 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1419 92.0498 933541.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1420 93.0575 170423.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1421 94.06544 14211722.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1422 95.04929 2073643.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1423 97.10134 599721.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1424 105.04506 1075144.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1425 120.04464 1602718.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1426 137.07117 1760320.0 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1427 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1428 SCANNUMBER: 3451 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1429 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1430 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1431 FORMULA: C14H20N2O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1432 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1433 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1434 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1435 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1436 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1437 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1438 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1439 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1440 COMPOUND_NAME: Siduron_2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1441 RETENTION_TIME: 6.048454 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1442 PRECURSOR_MZ: 233.1654 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1443 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1444 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1445 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1446 NUM PEAKS: 8 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1447 92.04957 227079.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1448 93.0575 48287.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1449 94.06519 3308508.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1450 95.04929 491391.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1451 97.10134 147324.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1452 105.04477 331107.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1453 120.04464 414038.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1454 137.07117 494688.0 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1455 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1456 SCANNUMBER: 6489 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1457 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1458 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1459 FORMULA: C12H16NOClS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1460 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1461 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1462 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1463 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1464 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1465 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1466 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1467 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1468 COMPOUND_NAME: Thiobencarb |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1469 RETENTION_TIME: 7.094566 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1470 PRECURSOR_MZ: 258.0717 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1471 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1472 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1473 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1474 NUM PEAKS: 3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1475 89.03883 1114558.0 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1476 98.99973 585236.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1477 125.01533 28327212.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1478 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1479 SCANNUMBER: 5946 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1480 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1481 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1482 FORMULA: C15H10N2O3ClF3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1483 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1484 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1485 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1486 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1487 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1488 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1489 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1490 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1491 COMPOUND_NAME: Triflumuron |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1492 RETENTION_TIME: 6.978649 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1493 PRECURSOR_MZ: 359.0412 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1494 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1495 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1496 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1497 NUM PEAKS: 7 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1498 113.01541 658622.0 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1499 129.01042 138249.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1500 138.011 140957.0 "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1501 138.99484 9851099.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1502 139.00452 474854.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1503 156.02116 3353307.0 "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1504 178.04784 200379.0 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1505 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1506 SCANNUMBER: 3629 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1507 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1508 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1509 FORMULA: C10H13NO2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1510 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1511 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1512 SMILES: CC(OC(=Nc1ccccc1)O)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1513 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1514 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1515 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1516 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1517 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1518 COMPOUND_NAME: Propham |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1519 RETENTION_TIME: 6.134321 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1520 PRECURSOR_MZ: 180.1022 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1521 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1522 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1523 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1524 NUM PEAKS: 13 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1525 91.05442 8291.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1526 93.0575 2806.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1527 95.04929 8647.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1528 96.04461 67785.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1529 97.02845 206258.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1530 105.0335 4841.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1531 105.04477 6538.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1532 106.02882 185730.0 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1533 109.02843 2611.0 "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1534 117.0574 2236.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1535 124.03935 187312.0 "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1536 134.0237 14609.0 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1537 152.0343 3135.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1538 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1539 SCANNUMBER: 1562 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1540 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1541 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1542 FORMULA: C11H15NO3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1543 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1544 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1545 SMILES: CN=C(Oc1ccccc1OC(C)C)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1546 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1547 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1548 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1549 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1550 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1551 COMPOUND_NAME: Propoxur |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1552 RETENTION_TIME: 3.894733 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1553 PRECURSOR_MZ: 210.1129 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1554 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1555 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1556 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1557 NUM PEAKS: 6 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1558 93.03366 11976.0 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1559 111.04436 1112660.0 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1560 153.09126 254920.0 "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1561 168.06589 785437.0 "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1562 199.97662 26875.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1563 210.11256 38244.0 "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1564 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1565 SCANNUMBER: 4942 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1566 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1567 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1568 FORMULA: C12H16N2OCl2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1569 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1570 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1571 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1572 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1573 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1574 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1575 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1576 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1577 COMPOUND_NAME: Neburon |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1578 RETENTION_TIME: 6.834164 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1579 PRECURSOR_MZ: 275.0721 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1580 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1581 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1582 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1583 NUM PEAKS: 12 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1584 88.11217 614563.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1585 114.09161 31817.0 "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1586 123.99487 30163.0 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1587 125.00258 66386.0 "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1588 127.01831 315476.0 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1589 132.96072 198326.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1590 152.99777 149347.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1591 159.97182 1502459.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1592 161.98734 127589.0 "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1593 172.9666 45053.0 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1594 173.50816 20256.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1595 187.96652 106090.0 "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1596 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1597 SCANNUMBER: 1410 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1598 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1599 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1600 FORMULA: C11H18N4O2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1601 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1602 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1603 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1604 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1605 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1606 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1607 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1608 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1609 COMPOUND_NAME: Pirimicarb |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1610 RETENTION_TIME: 2.886323 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1611 PRECURSOR_MZ: 239.1508 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1612 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1613 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1614 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1615 NUM PEAKS: 16 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1616 85.07622 1062158.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1617 94.05271 17085.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1618 109.07641 1234692.0 "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1619 123.0557 18419.0 "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1620 124.06345 155955.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1621 137.07117 726268.0 "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1622 138.0789 659866.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1623 139.08681 37108.0 "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1624 150.10287 446134.0 "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1625 152.08211 433568.0 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1626 166.09756 38582.0 "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1627 167.10577 250650.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1628 168.11327 14402.0 "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1629 180.11363 53047.0 "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1630 182.12914 1046026.0 "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1631 195.16029 68565.0 "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1632 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1633 SCANNUMBER: 3089 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1634 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1635 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1636 FORMULA: C12H17NO2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1637 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1638 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1639 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1640 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1641 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1642 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1643 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1644 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1645 COMPOUND_NAME: Promecarb |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1646 RETENTION_TIME: 5.65392 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1647 PRECURSOR_MZ: 208.1339 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1648 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1649 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1650 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1651 NUM PEAKS: 3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1652 109.0651 1911986.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1653 151.1118 3833728.0 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1654 208.13309 173991.0 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1655 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1656 SCANNUMBER: 2984 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1657 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1658 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1659 FORMULA: C9H17N5S |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1660 INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1661 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1662 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1663 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1664 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1665 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1666 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1667 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1668 COMPOUND_NAME: Ametryn |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1669 RETENTION_TIME: 4.38309 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1670 PRECURSOR_MZ: 228.1282 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1671 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1672 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1673 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1674 NUM PEAKS: 15 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1675 85.05116 494786.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1676 91.03273 2410460.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1677 96.05421 57071.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1678 96.05572 4102907.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1679 102.03746 125646.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1680 110.04619 527391.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1681 113.08218 433234.0 "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1682 116.0279 3479269.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1683 138.07761 1659836.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1684 140.09331 43027.0 "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1685 144.05919 1428619.0 "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1686 158.04967 1355067.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1687 184.06534 61690.0 "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1688 186.08095 4152044.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1689 228.12772 94575.0 "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1690 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1691 SCANNUMBER: 7002 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1692 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1693 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1694 FORMULA: C22H17N3O5 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1695 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1696 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1697 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1698 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1699 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1700 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1701 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1702 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1703 COMPOUND_NAME: Azoxystrobin |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1704 RETENTION_TIME: 6.9269 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1705 PRECURSOR_MZ: 404.1249 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1706 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1707 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1708 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1709 NUM PEAKS: 46 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1710 120.04499 298934.0 "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1711 129.04543 475852.0 "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1712 130.0406 263606.0 "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1713 133.05293 386291.0 "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1714 134.06076 1413032.0 "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1715 141.04556 164042.0 "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1716 143.06114 793237.0 "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1717 145.02927 438571.0 "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1718 145.0527 469026.0 "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1719 155.06116 174099.0 "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1720 156.04523 1265874.0 "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1721 169.04019 657911.0 "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1722 170.04799 171763.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1723 171.03239 360415.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1724 171.05582 571918.0 "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1725 172.03992 1796369.0 "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1726 173.04782 282353.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1727 177.05542 349400.0 "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1728 182.04868 292236.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1729 182.0724 305597.0 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1730 183.05617 4029271.0 "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1731 199.05089 723420.0 "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1732 200.03506 1025293.0 "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1733 201.04263 1807636.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1734 201.06636 510108.0 "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1735 210.04311 1974682.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1736 210.0668 342264.0 "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1737 211.05078 355209.0 "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1738 216.06657 1168439.0 "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1739 246.07988 182890.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1740 272.0834 1282380.0 "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1741 273.06769 795436.0 "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1742 273.0907 1168355.0 "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1743 274.07443 221912.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1744 275.08304 260482.0 "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1745 287.08322 453884.0 "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1746 288.06744 172169.0 "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1747 300.07855 1244681.0 "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1748 301.08551 3241347.0 "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1749 312.07855 219216.0 "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1750 315.10245 205186.0 "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1751 316.10916 292099.0 "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1752 328.07382 3766201.0 "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1753 329.08087 15964814.0 "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1754 344.10461 2718360.0 "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1755 372.10004 167044.0 "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1756 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1757 SCANNUMBER: 7850 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1758 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1759 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1760 FORMULA: C20H23NO3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1761 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1762 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1763 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1764 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1765 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1766 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1767 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1768 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1769 COMPOUND_NAME: Benalaxyl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1770 RETENTION_TIME: 7.079875 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1771 PRECURSOR_MZ: 326.1756 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1772 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1773 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1774 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1775 NUM PEAKS: 8 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1776 91.05441 11560916.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1777 105.0702 367839.0 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1778 106.06546 647312.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1779 120.081 385637.0 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1780 121.08883 11501126.0 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1781 122.09673 517871.0 "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1782 133.08878 546024.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1783 148.11217 23207426.0 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1784 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1785 SCANNUMBER: 6328 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1786 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1787 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1788 FORMULA: C18H12N2OCl2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1789 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1790 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1791 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1792 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1793 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1794 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1795 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1796 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1797 COMPOUND_NAME: Boscalid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1798 RETENTION_TIME: 6.811709 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1799 PRECURSOR_MZ: 343.0408 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1800 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1801 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1802 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1803 NUM PEAKS: 27 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1804 96.04461 588528.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1805 111.99506 131288.0 "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1806 112.03961 562594.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1807 114.01087 183518.0 "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1808 130.00558 256565.0 "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1809 139.99011 1220289.0 "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1810 152.06248 66998.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1811 216.08105 60699.0 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1812 227.07349 93814.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1813 228.08148 96430.0 "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1814 229.08876 93365.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1815 230.03716 77307.0 "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1816 238.04195 58994.0 "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1817 242.08464 181011.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1818 243.09259 680474.0 "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1819 244.09969 317520.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1820 253.07672 424600.0 "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1821 254.08458 657164.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1822 264.05807 118437.0 "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1823 270.07944 187992.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1824 271.08762 5868577.0 "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1825 272.09424 5476461.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1826 279.0686 68522.0 "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1827 289.05276 1245064.0 "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1828 305.04871 107573.0 "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1829 306.05643 72921.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1830 307.06335 2958245.0 "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1831 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1832 SCANNUMBER: 2756 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1833 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1834 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1835 FORMULA: C12H16N2O3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1836 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1837 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1838 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1839 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1840 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1841 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1842 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1843 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1844 COMPOUND_NAME: Carbetamide |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1845 RETENTION_TIME: 3.923062 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1846 PRECURSOR_MZ: 237.1238 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1847 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1848 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1849 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1850 NUM PEAKS: 12 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1851 85.07622 86855.0 "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1852 100.07591 86451.0 "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1853 118.08654 1614784.0 "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1854 120.04464 757563.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1855 126.01047 99599.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1856 138.05496 54640.0 "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1857 144.06567 88684.0 "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1858 164.0705 45687.0 "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1859 192.0659 2143350.0 "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1860 237.07993 102575.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1861 237.09068 314588.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1862 237.12401 187935.0 "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1863 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1864 SCANNUMBER: 6914 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1865 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1866 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1867 FORMULA: C15H14N3O3Cl2F3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1868 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1869 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1870 SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1871 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1872 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1873 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1874 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1875 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1876 COMPOUND_NAME: Carfentrazone ethyl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1877 RETENTION_TIME: 6.898515 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1878 PRECURSOR_MZ: 412.045 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1879 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1880 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1881 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1882 NUM PEAKS: 75 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1883 87.03558 102938.0 "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1884 92.03108 108928.0 "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1885 140.99028 93612.0 "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1886 168.00159 290200.0 "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1887 168.98535 256214.0 "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1888 169.00954 280404.0 "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1889 169.99326 139258.0 "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1890 176.0387 59605.0 "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1891 176.96758 2472383.0 "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1892 183.0123 267100.0 "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1893 183.99632 81664.0 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1894 186.01216 91455.0 "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1895 194.98845 136592.0 "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1896 195.99637 326492.0 "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1897 197.00471 52605.0 "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1898 201.9623 154634.0 "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1899 203.97847 447264.0 "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1900 204.96245 1832179.0 "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1901 206.02895 92544.0 "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1902 207.03662 171674.0 "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1903 209.02803 384802.0 "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1904 209.99982 113563.0 "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1905 211.00719 472507.0 "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1906 212.01517 66934.0 "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1907 213.00288 312895.0 "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1908 214.01096 51013.0 "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1909 215.02534 55407.0 "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1910 220.9915 95557.0 "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1911 221.97609 58129.0 "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1912 222.00006 181469.0 "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1913 223.00748 74723.0 "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1914 223.9912 1241221.0 "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1915 226.03568 99992.0 "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1916 227.98999 56867.0 "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1917 228.9734 154659.0 "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1918 228.99759 849754.0 "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1919 229.9576 291454.0 "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1920 230.96507 364210.0 "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1921 231.97353 309882.0 "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1922 232.98094 634253.0 "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1923 233.00957 190835.0 "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1924 233.99303 64478.0 "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1925 236.01566 50291.0 "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1926 239.00291 79639.0 "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1927 240.99757 4112806.0 "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1928 242.00581 1279056.0 "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1929 246.98367 100821.0 "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1930 248.98016 83634.0 "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1931 248.9865 48588.0 "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1932 249.9944 112801.0 "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1933 251.02658 84213.0 "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1934 252.03403 720952.0 "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1935 256.96869 464576.0 "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1936 257.95212 120792.0 "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1937 258.96021 600062.0 "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1938 261.00433 486923.0 "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1939 268.00449 56951.0 "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1940 268.99277 70677.0 "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1941 270.00082 107703.0 "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1942 270.98462 439596.0 "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1943 274.97897 367619.0 "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1944 276.97476 4577284.0 "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1945 280.02945 127558.0 "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1946 282.0246 396042.0 "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1947 284.96323 117220.0 "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1948 288.01102 1894072.0 "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1949 290.03122 319337.0 "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1950 298.97946 85527.0 "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1951 302.03137 2921622.0 "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1952 303.0383 181158.0 "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1953 316.00662 372285.0 "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1954 318.00153 484008.0 "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1955 320.04153 58056.0 "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1956 338.00775 410316.0 "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1957 345.99677 2618042.0 "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1958 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1959 SCANNUMBER: 5260 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1960 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1961 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1962 FORMULA: C18H14N5O2BrCl2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1963 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1964 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1965 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1966 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1967 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1968 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1969 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1970 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1971 COMPOUND_NAME: Chlorantraniliprole |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1972 RETENTION_TIME: 6.589343 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1973 PRECURSOR_MZ: 481.9785 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1974 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1975 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1976 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1977 NUM PEAKS: 4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1978 283.92297 5735542.0 "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1979 450.93774 4907420.0 "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1980 463.96796 71876.0 "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1981 481.97949 1501231.0 "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1982 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1983 SCANNUMBER: 9818 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1984 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1985 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1986 FORMULA: C14H8N4Cl2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1987 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1988 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1989 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1990 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1991 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1992 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1993 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1994 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1995 COMPOUND_NAME: Clofentezine |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1996 RETENTION_TIME: 7.397017 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1997 PRECURSOR_MZ: 303.0207 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1998 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
1999 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2000 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2001 NUM PEAKS: 5 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2002 92.0498 44376.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2003 102.03414 382179.0 "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2004 120.04463 495630.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2005 130.04021 2783936.0 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2006 138.01057 2494447.0 "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2007 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2008 SCANNUMBER: 5584 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2009 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2010 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2011 FORMULA: C14H15N3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2012 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2013 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2014 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2015 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2016 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2017 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2018 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2019 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2020 COMPOUND_NAME: Cyprodinil |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2021 RETENTION_TIME: 6.669806 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2022 PRECURSOR_MZ: 226.1346 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2023 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2024 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2025 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2026 NUM PEAKS: 68 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2027 89.03882 250501.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2028 91.05441 2917894.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2029 92.0498 1832571.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2030 92.06236 327913.0 "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2031 93.0575 7935048.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2032 94.06544 551055.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2033 95.04928 1106686.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2034 104.04984 578815.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2035 105.04505 751939.0 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2036 106.06546 3348979.0 "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2037 107.07314 366893.0 "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2038 108.06842 996581.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2039 108.08108 5293585.0 "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2040 109.0761 435067.0 "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2041 110.06014 373109.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2042 115.0543 340655.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2043 116.0497 1136768.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2044 117.0574 936588.0 "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2045 118.05279 3491518.0 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2046 118.06519 1243941.0 "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2047 119.06059 3591314.0 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2048 123.09197 364628.0 "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2049 124.07606 563904.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2050 130.06528 192669.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2051 131.06062 1377516.0 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2052 132.06825 1932161.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2053 133.07642 3211678.0 "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2054 134.06033 753709.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2055 142.06525 584454.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2056 143.06068 1778669.0 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2057 143.07307 279220.0 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2058 144.05594 191195.0 "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2059 144.08099 2104332.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2060 145.07616 882365.0 "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2061 149.07127 251299.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2062 156.06825 169085.0 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2063 157.0762 329957.0 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2064 158.0838 181590.0 "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2065 159.09198 963940.0 "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2066 165.06998 303199.0 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2067 167.06058 287846.0 "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2068 167.07332 1087973.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2069 168.06824 523675.0 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2070 168.08109 896186.0 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2071 169.07619 575896.0 "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2072 170.0843 204211.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2073 171.09184 238779.0 "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2074 181.07629 410526.0 "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2075 182.08427 540213.0 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2076 182.09682 243307.0 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2077 183.07944 619682.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2078 183.09206 583441.0 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2079 184.08746 1461784.0 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2080 185.10789 904319.0 "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2081 191.07323 180652.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2082 193.07642 1237200.0 "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2083 194.08405 2240403.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2084 196.08698 270421.0 "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2085 197.09528 430359.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2086 198.10313 664506.0 "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2087 199.11044 212040.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2088 207.0918 1191559.0 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2089 208.10004 666594.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2090 209.10754 1644491.0 "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2091 210.10275 4134248.0 "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2092 211.11086 699261.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2093 224.1181 912227.0 "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2094 226.13422 16374867.0 "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2095 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2096 SCANNUMBER: 614 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2097 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2098 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2099 FORMULA: C6H10N6 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2100 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2101 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2102 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2103 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2104 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2105 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2106 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2107 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2108 COMPOUND_NAME: Cyromazine_1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2109 RETENTION_TIME: 0.7250975 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2110 PRECURSOR_MZ: 167.1043 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2111 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2112 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2113 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2114 NUM PEAKS: 9 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2115 85.05116 569181.0 "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2116 108.05576 364390.0 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2117 110.0462 49797.0 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2118 125.08251 178192.0 "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2119 127.07288 24861.0 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2120 139.07271 33973.0 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2121 150.0777 7345.0 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2122 151.07292 35146.0 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2123 167.10403 54669.0 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2124 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2125 SCANNUMBER: 946 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2126 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2127 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2128 FORMULA: C6H10N6 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2129 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2130 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2131 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2132 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2133 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2134 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2135 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2136 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2137 COMPOUND_NAME: Cyromazine_2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2138 RETENTION_TIME: 1.057777 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2139 PRECURSOR_MZ: 167.1043 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2140 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2141 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2142 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2143 NUM PEAKS: 12 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2144 85.05095 323769.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2145 100.08693 5287.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2146 108.05576 223896.0 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2147 110.0462 30873.0 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2148 112.06189 4105.0 "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2149 125.08213 95867.0 "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2150 127.07288 11228.0 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2151 139.07271 22781.0 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2152 150.0777 3986.0 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2153 151.07292 16833.0 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2154 155.01868 3272.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2155 167.10403 33800.0 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2156 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2157 SCANNUMBER: 7508 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2158 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2159 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2160 FORMULA: C19H22N2O3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2161 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2162 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2163 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2164 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2165 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2166 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2167 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2168 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2169 COMPOUND_NAME: Dimoxystrobin |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2170 RETENTION_TIME: 7.042906 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2171 PRECURSOR_MZ: 327.1716 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2172 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2173 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2174 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2175 NUM PEAKS: 25 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2176 89.03882 267042.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2177 91.05465 1177860.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2178 92.05786 587003.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2179 106.06546 63219.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2180 116.0497 4287725.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2181 117.0574 207058.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2182 118.06553 62777.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2183 121.06523 72575.0 "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2184 121.08883 992075.0 "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2185 122.09238 613096.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2186 134.06033 559976.0 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2187 135.08092 79495.0 "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2188 148.07639 58182.0 "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2189 148.11266 1671042.0 "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2190 149.10986 53924.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2191 149.11572 1649040.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2192 178.0778 129475.0 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2193 180.08119 207313.0 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2194 193.10162 104706.0 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2195 194.09711 110382.0 "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2196 195.10469 223024.0 "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2197 221.09647 105352.0 "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2198 222.09152 46935.0 "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2199 222.10396 66419.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2200 223.09956 719508.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2201 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2202 SCANNUMBER: 11226 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2203 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2204 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2205 FORMULA: C20H22N2O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2206 INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2207 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2208 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2209 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2210 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2211 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2212 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2213 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2214 COMPOUND_NAME: Fenazaquin |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2215 RETENTION_TIME: 7.977267 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2216 PRECURSOR_MZ: 307.1813 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2217 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2218 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2219 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2220 NUM PEAKS: 14 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2221 91.05441 199112.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2222 103.05439 73599.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2223 104.04984 64148.0 "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2224 105.0702 917430.0 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2225 117.06997 181158.0 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2226 119.0857 712865.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2227 121.10135 76811.0 "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2228 130.02905 143777.0 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2229 131.08598 2116571.0 "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2230 133.10155 485868.0 "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2231 145.10149 85536.0 "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2232 146.10915 4833104.0 "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2233 147.05551 4215618.0 "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2234 161.13255 3701806.0 "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2235 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2236 SCANNUMBER: 5614 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2237 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2238 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2239 FORMULA: C14H17NO2Cl2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2240 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2241 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2242 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2243 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2244 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2245 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2246 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2247 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2248 COMPOUND_NAME: Fenhexamid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2249 RETENTION_TIME: 6.679342 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2250 PRECURSOR_MZ: 302.0717 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2251 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2252 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2253 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2254 NUM PEAKS: 6 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2255 95.01299 111399.0 "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2256 97.10134 4001007.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2257 142.00574 470488.0 "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2258 143.0134 1124724.0 "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2259 177.98218 162637.0 "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2260 302.0708 49250.0 "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2261 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2262 SCANNUMBER: 10879 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2263 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2264 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2265 FORMULA: C24H27N3O4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2266 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2267 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2268 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2269 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2270 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2271 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2272 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2273 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2274 COMPOUND_NAME: Fenpyroximate |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2275 RETENTION_TIME: 7.825895 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2276 PRECURSOR_MZ: 422.2081 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2277 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2278 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2279 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2280 NUM PEAKS: 90 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2281 91.04206 117996.0 "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2282 91.05465 106024.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2283 92.0498 87696.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2284 93.05774 260654.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2285 94.04169 108699.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2286 95.04953 62385.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2287 95.06073 350683.0 "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2288 96.06861 923552.0 "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2289 104.04984 232471.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2290 106.06546 218843.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2291 107.02439 77423.0 "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2292 107.04966 430579.0 "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2293 109.04004 148437.0 "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2294 110.0716 266167.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2295 111.05566 267693.0 "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2296 112.06348 143921.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2297 113.07121 165810.0 "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2298 117.05774 475621.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2299 118.06553 207059.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2300 121.0638 98676.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2301 121.07632 211577.0 "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2302 122.07175 1015735.0 "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2303 123.05569 588803.0 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2304 124.05084 136544.0 "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2305 129.05762 234973.0 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2306 130.06567 646047.0 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2307 131.06102 64470.0 "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2308 131.07352 162979.0 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2309 132.04504 124496.0 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2310 132.06866 204911.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2311 135.04469 1656891.0 "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2312 136.05099 82782.0 "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2313 137.05911 95506.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2314 138.06671 5569473.0 "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2315 139.0507 103856.0 "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2316 141.05769 86459.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2317 142.05298 63910.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2318 142.0657 196862.0 "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2319 143.06068 233150.0 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2320 143.07355 214610.0 "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2321 144.0448 925002.0 "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2322 144.06847 64229.0 "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2323 144.08099 258802.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2324 145.0527 116335.0 "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2325 145.06537 86828.0 "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2326 145.07661 796518.0 "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2327 146.06033 143788.0 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2328 146.08401 227348.0 "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2329 155.04976 327910.0 "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2330 155.06065 279544.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2331 156.06877 75745.0 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2332 157.05295 67758.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2333 157.0614 631707.0 "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2334 157.0762 440265.0 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2335 158.06033 63862.0 "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2336 158.08434 1135306.0 "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2337 159.06828 1092296.0 "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2338 159.09198 191557.0 "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2339 160.07613 68662.0 "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2340 169.07677 248853.0 "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2341 170.06049 475510.0 "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2342 170.0843 65958.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2343 171.05582 124587.0 "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2344 171.09184 186652.0 "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2345 172.07626 63322.0 "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2346 172.08717 90299.0 "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2347 173.07166 613565.0 "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2348 174.07939 186701.0 "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2349 174.10281 124566.0 "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2350 183.0555 60224.0 "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2351 185.0714 282332.0 "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2352 186.05576 83272.0 "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2353 186.10275 837404.0 "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2354 187.08711 307005.0 "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2355 187.11115 179545.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2356 188.08208 68182.0 "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2357 188.09454 56664.0 "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2358 189.10245 172485.0 "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2359 197.0715 161124.0 "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2360 198.07919 265419.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2361 199.07426 148687.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2362 199.08707 368116.0 "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2363 200.08215 638373.0 "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2364 201.10309 239504.0 "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2365 202.09793 790032.0 "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2366 214.09836 4878472.0 "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2367 215.10576 1548726.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2368 230.09335 285190.0 "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2369 231.10078 772223.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2370 366.14682 271014.0 "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2371 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2372 SCANNUMBER: 1609 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2373 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2374 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2375 FORMULA: C9H6N3OF3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2376 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2377 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2378 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2379 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2380 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2381 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2382 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2383 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2384 COMPOUND_NAME: Flonicamid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2385 RETENTION_TIME: 1.603478 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2386 PRECURSOR_MZ: 230.054 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2387 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2388 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2389 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2390 NUM PEAKS: 22 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2391 98.04052 1513015.0 "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2392 101.01998 130358.0 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2393 126.03515 270418.0 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2394 128.0309 1130827.0 "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2395 129.03873 894240.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2396 134.04785 187862.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2397 135.03584 106359.0 "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2398 136.04333 85854.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2399 140.03102 72212.0 "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2400 144.02579 576288.0 "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2401 146.02148 1739781.0 "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2402 147.02966 723489.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2403 148.03722 5717933.0 "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2404 153.04604 178370.0 "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2405 155.04199 750642.0 "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2406 156.02586 62411.0 "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2407 164.03217 431199.0 "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2408 174.01654 1374723.0 "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2409 175.0481 152887.0 "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2410 176.0318 1685318.0 "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2411 183.0369 1014810.0 "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2412 203.04269 761411.0 "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2413 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2414 SCANNUMBER: 7721 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2415 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2416 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2417 FORMULA: C21H16N4O5ClF |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2418 INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2419 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2420 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2421 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2422 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2423 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2424 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2425 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2426 COMPOUND_NAME: Fluoxastrobin |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2427 RETENTION_TIME: 7.061409 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2428 PRECURSOR_MZ: 459.0882 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2429 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2430 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2431 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2432 NUM PEAKS: 85 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2433 90.03426 262008.0 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2434 93.0339 81235.0 "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2435 95.04953 126363.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2436 104.04984 132927.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2437 105.04505 96553.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2438 106.02911 119639.0 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2439 111.04436 132213.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2440 118.05279 109270.0 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2441 119.03689 143696.0 "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2442 120.04464 501451.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2443 122.04026 150489.0 "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2444 129.01041 330269.0 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2445 129.04503 292390.0 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2446 130.02905 326516.0 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2447 130.04021 649052.0 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2448 132.04463 118853.0 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2449 134.04034 93930.0 "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2450 138.011 2207225.0 "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2451 138.99483 184424.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2452 139.00627 992155.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2453 144.03229 102927.0 "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2454 145.04005 956703.0 "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2455 150.03526 1178492.0 "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2456 151.00616 106379.0 "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2457 154.04019 85122.0 "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2458 157.04028 88434.0 "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2459 159.036 96008.0 "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2460 160.02722 141264.0 "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2461 160.04352 103289.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2462 161.03488 323066.0 "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2463 162.03548 140596.0 "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2464 162.04268 203634.0 "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2465 162.0554 114359.0 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2466 163.00633 194952.0 "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2467 163.05046 168483.0 "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2468 164.03441 768408.0 "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2469 168.00159 464518.0 "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2470 170.03549 190735.0 "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2471 175.03069 390492.0 "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2472 176.0387 156295.0 "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2473 178.02998 1064297.0 "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2474 179.00104 397625.0 "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2475 183.99632 171687.0 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2476 188.03847 7591765.0 "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2477 188.05785 92062.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2478 189.04591 91704.0 "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2479 190.04181 129380.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2480 191.02574 180590.0 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2481 202.04166 121581.0 "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2482 205.04123 347646.0 "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2483 205.06093 241613.0 "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2484 214.00674 231209.0 "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2485 214.0412 97985.0 "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2486 216.05721 78878.0 "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2487 218.03612 98376.0 "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2488 223.00748 102872.0 "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2489 223.9912 115573.0 "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2490 225.05933 90781.0 "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2491 228.04449 112509.0 "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2492 229.02827 136264.0 "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2493 230.03622 724472.0 "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2494 240.04454 142077.0 "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2495 241.05283 128789.0 "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2496 244.05261 88750.0 "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2497 246.0312 274116.0 "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2498 251.06181 83031.0 "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2499 252.06947 77596.0 "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2500 255.03178 103007.0 "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2501 257.04721 91609.0 "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2502 266.01273 226670.0 "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2503 274.06223 117152.0 "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2504 277.06509 115503.0 "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2505 278.07285 221625.0 "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2506 279.05734 137186.0 "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2507 280.06467 243149.0 "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2508 304.0531 127719.0 "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2509 306.0679 3047910.0 "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2510 313.04251 87383.0 "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2511 315.03339 303129.0 "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2512 318.06851 266951.0 "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2513 331.0636 304000.0 "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2514 340.02972 444209.0 "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2515 342.04449 118004.0 "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2516 367.03973 216560.0 "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2517 383.03424 104628.0 "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2518 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2519 SCANNUMBER: 3979 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2520 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2521 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2522 FORMULA: C17H16NO2F3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2523 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2524 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2525 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2526 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2527 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2528 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2529 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2530 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2531 COMPOUND_NAME: Flutolanil |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2532 RETENTION_TIME: 6.193638 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2533 PRECURSOR_MZ: 324.1214 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2534 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2535 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2536 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2537 NUM PEAKS: 12 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2538 111.04436 4020810.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2539 121.03985 3392917.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2540 130.02905 2402830.0 "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2541 145.02599 877135.0 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2542 166.06538 168609.0 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2543 173.02094 3306207.0 "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2544 194.0601 203214.0 "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2545 214.06641 383897.0 "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2546 222.05511 217155.0 "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2547 242.05533 161728.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2548 242.06139 15929322.0 "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2549 262.06796 878870.0 "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2550 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2551 SCANNUMBER: 3970 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2552 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2553 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2554 FORMULA: C17H19NO4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2555 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2556 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2557 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2558 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2559 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2560 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2561 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2562 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2563 COMPOUND_NAME: Furalaxyl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2564 RETENTION_TIME: 6.193638 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2565 PRECURSOR_MZ: 302.1392 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2566 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2567 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2568 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2569 NUM PEAKS: 1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2570 95.01299 22120298.0 "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2571 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2572 SCANNUMBER: 2732 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2573 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2574 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2575 FORMULA: C14H14N2OCl2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2576 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2577 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2578 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2579 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2580 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2581 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2582 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2583 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2584 COMPOUND_NAME: Imazalil |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2585 RETENTION_TIME: 3.913752 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2586 PRECURSOR_MZ: 297.0566 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2587 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2588 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2589 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2590 NUM PEAKS: 17 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2591 102.04659 83349.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2592 109.0761 370634.0 "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2593 122.99966 169161.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2594 129.07021 173674.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2595 137.01562 175055.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2596 138.02319 151710.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2597 141.0703 676682.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2598 149.01559 103927.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2599 150.02344 201572.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2600 158.97626 8128112.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2601 164.03893 173925.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2602 172.99223 1736974.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2603 175.03131 122074.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2604 176.0387 901695.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2605 186.97179 139839.0 "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2606 200.98682 142186.0 "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2607 255.00883 411510.0 "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2608 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2609 SCANNUMBER: 2109 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2610 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2611 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2612 FORMULA: C9H10N5O2Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2613 INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2614 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2615 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2616 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2617 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2618 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2619 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2620 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2621 COMPOUND_NAME: Imidacloprid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2622 RETENTION_TIME: 3.079668 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2623 PRECURSOR_MZ: 256.0602 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2624 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2625 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2626 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2627 NUM PEAKS: 36 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2628 99.05553 45726.0 "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2629 105.04505 49039.0 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2630 106.06546 54345.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2631 107.06065 64812.0 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2632 113.00283 42520.0 "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2633 119.04804 44604.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2634 119.06059 69901.0 "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2635 120.05593 48869.0 "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2636 126.01085 269914.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2637 127.01869 53555.0 "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2638 128.02625 263416.0 "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2639 131.06062 65155.0 "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2640 132.05562 39478.0 "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2641 133.06364 158210.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2642 133.076 126641.0 "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2643 134.07159 138270.0 "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2644 141.02173 133666.0 "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2645 146.05891 66316.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2646 146.0717 317182.0 "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2647 147.06651 418911.0 "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2648 148.08702 165957.0 "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2649 158.07153 211685.0 "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2650 159.06667 39062.0 "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2651 159.07906 265140.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2652 166.01717 43422.0 "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2653 167.03738 137027.0 "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2654 173.08266 507123.0 "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2655 174.09048 481291.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2656 175.09782 2784924.0 "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2657 180.03256 49532.0 "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2658 181.02791 160573.0 "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2659 191.09306 100802.0 "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2660 194.04849 73037.0 "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2661 208.05171 91411.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2662 209.05724 1316587.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2663 209.05885 3531093.0 "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2664 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2665 SCANNUMBER: 7168 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2666 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2667 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2668 FORMULA: C23H22NO4Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2669 INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2670 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2671 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2672 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2673 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2674 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2675 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2676 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2677 COMPOUND_NAME: Mandipropamid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2678 RETENTION_TIME: 6.964275 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2679 PRECURSOR_MZ: 412.1314 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2680 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2681 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2682 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2683 NUM PEAKS: 5 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2684 204.10207 530532.0 "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2685 328.11053 16472820.0 "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2686 356.10495 7175862.0 "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2687 412.04471 215694.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2688 412.13226 2828841.0 "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2689 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2690 SCANNUMBER: 7089 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2691 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2692 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2693 FORMULA: C14H13N3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2694 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2695 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2696 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2697 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2698 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2699 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2700 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2701 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2702 COMPOUND_NAME: Mepanipyrim |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2703 RETENTION_TIME: 6.936112 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2704 PRECURSOR_MZ: 224.1185 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2705 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2706 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2707 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2708 NUM PEAKS: 102 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2709 89.03882 517274.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2710 90.03403 2492239.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2711 91.04182 279822.0 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2712 91.05441 689902.0 "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2713 92.0498 1156467.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2714 93.0575 1581720.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2715 94.04169 907699.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2716 94.06544 4247548.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2717 95.04928 7648441.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2718 96.04461 836099.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2719 104.04984 9863130.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2720 105.04505 4799141.0 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2721 105.05748 280682.0 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2722 106.05285 481449.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2723 106.06546 21345988.0 "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2724 107.06065 1636304.0 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2725 107.07314 792818.0 "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2726 115.05464 3041902.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2727 116.0497 1214108.0 "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2728 117.0574 623912.0 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2729 118.05279 352181.0 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2730 118.06553 2089902.0 "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2731 119.06059 6016274.0 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2732 121.07632 4716914.0 "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2733 122.06017 546355.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2734 124.07606 570495.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2735 128.04958 351035.0 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2736 128.06239 268794.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2737 129.04503 342815.0 "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2738 129.05762 223642.0 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2739 129.07021 809903.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2740 130.04021 505143.0 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2741 130.05293 226615.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2742 130.06528 631733.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2743 131.06062 6745162.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2744 132.06825 1922003.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2745 139.05466 759207.0 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2746 139.08679 888214.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2747 140.0497 2660486.0 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2748 141.05769 432867.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2749 142.06525 4535240.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2750 143.06068 6551342.0 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2751 143.07307 827696.0 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2752 146.06033 239932.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2753 146.0717 582762.0 "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2754 147.07945 1981982.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2755 149.07127 472905.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2756 152.06248 907036.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2757 153.06992 747588.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2758 154.06532 634466.0 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2759 155.06065 477098.0 "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2760 156.06825 343240.0 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2761 156.08081 938982.0 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2762 157.0762 689823.0 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2763 157.08888 215289.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2764 158.08434 241364.0 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2765 159.09198 967686.0 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2766 160.07613 1334605.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2767 165.05745 274138.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2768 166.06538 1659086.0 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2769 167.06058 783829.0 "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2770 167.07332 1978108.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2771 168.06824 5290008.0 "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2772 168.08109 220063.0 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2773 169.06438 286507.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2774 169.07619 592750.0 "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2775 170.0968 225887.0 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2776 178.06569 490619.0 "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2777 179.06082 272597.0 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2778 179.07304 1573880.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2779 180.08119 4503916.0 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2780 181.07629 4276790.0 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2781 181.08871 558180.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2782 182.08427 8178091.0 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2783 182.09682 299282.0 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2784 183.07944 1118528.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2785 183.09206 3652070.0 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2786 184.08746 3084619.0 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2787 184.09952 366883.0 "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2788 185.0714 378043.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2789 190.06572 671329.0 "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2790 191.06046 256444.0 "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2791 191.07323 287427.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2792 192.06876 5238670.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2793 193.07642 340761.0 "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2794 194.0717 335171.0 "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2795 194.08405 455850.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2796 195.09225 1664615.0 "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2797 196.0995 1003846.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2798 197.09528 319437.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2799 197.10789 734438.0 "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2800 205.07669 7605397.0 "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2801 206.08452 12079029.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2802 207.0798 627312.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2803 207.0918 5892684.0 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2804 208.08714 6327165.0 "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2805 208.09923 895713.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2806 209.09537 7619410.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2807 221.09558 532629.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2808 222.10307 5281894.0 "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2809 223.11121 2054946.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2810 224.119 13923746.0 "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2811 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2812 SCANNUMBER: 1471 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2813 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2814 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2815 FORMULA: C7H14N4O3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2816 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2817 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2818 SMILES: CN=C(NN(=O)=O)NCC1COCC1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2819 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2820 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2821 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2822 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2823 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2824 COMPOUND_NAME: Dinotefuran |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2825 RETENTION_TIME: 1.502809 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2826 PRECURSOR_MZ: 203.1141 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2827 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2828 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2829 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2830 NUM PEAKS: 13 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2831 87.07939 212770.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2832 100.0872 147065.0 "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2833 101.09495 14292.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2834 112.08705 103076.0 "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2835 113.09509 522233.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2836 114.10273 536607.0 "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2837 127.11057 50518.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2838 128.11842 69200.0 "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2839 129.08989 1106553.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2840 129.12611 128089.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2841 157.12112 345152.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2842 173.11627 46987.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2843 203.11415 399504.0 "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2844 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2845 SCANNUMBER: 8648 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2846 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2847 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2848 FORMULA: C24H16N4O2F6 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2849 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2850 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2851 SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2852 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2853 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2854 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2855 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2856 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2857 COMPOUND_NAME: Metaflumizone |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2858 RETENTION_TIME: 7.19479 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2859 PRECURSOR_MZ: 507.1251 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2860 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2861 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2862 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2863 NUM PEAKS: 33 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2864 89.03882 112603.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2865 92.0498 159120.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2866 93.0575 96261.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2867 110.06045 137716.0 "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2868 116.0497 2188022.0 "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2869 128.04958 82526.0 "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2870 159.04192 72170.0 "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2871 171.04201 111513.0 "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2872 174.05289 67561.0 "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2873 176.03242 127986.0 "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2874 177.04025 145377.0 "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2875 178.04784 4081576.0 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2876 190.065 44917.0 "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2877 191.07323 105042.0 "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2878 204.02695 55744.0 "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2879 218.08452 1276107.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2880 219.09236 53088.0 "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2881 220.05638 42611.0 "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2882 221.05324 329863.0 "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2883 233.05731 59799.0 "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2884 238.06659 64784.0 "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2885 240.06252 447032.0 "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2886 245.07082 222043.0 "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2887 247.06392 273902.0 "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2888 247.06705 1414469.0 "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2889 260.0687 348712.0 "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2890 267.07318 2569566.0 "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2891 273.06406 84541.0 "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2892 273.07617 78440.0 "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2893 286.07156 143270.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2894 287.07932 2154516.0 "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2895 288.0871 575359.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2896 330.08609 207585.0 "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2897 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2898 SCANNUMBER: 3592 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2899 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2900 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2901 FORMULA: C15H21NO4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2902 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2903 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2904 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2905 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2906 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2907 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2908 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2909 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2910 COMPOUND_NAME: Metalaxyl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2911 RETENTION_TIME: 5.550616 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2912 PRECURSOR_MZ: 280.1547 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2913 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2914 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2915 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2916 NUM PEAKS: 24 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2917 91.05441 81742.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2918 105.06991 446715.0 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2919 117.0574 85397.0 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2920 118.06519 181419.0 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2921 119.0857 203031.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2922 120.081 86040.0 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2923 121.08883 168662.0 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2924 130.06528 459915.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2925 131.0731 294735.0 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2926 132.08089 1629425.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2927 133.08878 1053467.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2928 134.09659 2186175.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2929 144.08099 390383.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2930 145.08881 2412390.0 "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2931 146.09682 729220.0 "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2932 147.10434 123350.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2933 148.11217 2255058.0 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2934 150.09151 223495.0 "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2935 158.0966 105904.0 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2936 160.11201 8036024.0 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2937 162.12798 1800051.0 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2938 164.10716 139534.0 "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2939 192.13879 614235.0 "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2940 220.13348 136200.0 "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2941 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2942 SCANNUMBER: 4181 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2943 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2944 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2945 FORMULA: C15H17N4Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2946 INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2947 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2948 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2949 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2950 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2951 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2952 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2953 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2954 COMPOUND_NAME: Myclobutanil |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2955 RETENTION_TIME: 6.259462 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2956 PRECURSOR_MZ: 289.1221 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2957 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2958 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2959 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2960 NUM PEAKS: 18 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2961 89.03882 46919.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2962 98.99973 29039.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2963 115.05431 84807.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2964 116.06212 93918.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2965 125.01308 47666.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2966 125.01533 2894088.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2967 128.04958 45144.0 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2968 130.06528 66651.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2969 137.01562 42490.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2970 149.01559 47429.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2971 150.0106 90969.0 "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2972 151.03107 531808.0 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2973 153.06992 32172.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2974 164.02652 222253.0 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2975 166.04185 38601.0 "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2976 168.09337 31175.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2977 175.03131 41390.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2978 178.04208 93247.0 "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2979 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2980 SCANNUMBER: 3029 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2981 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2982 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2983 FORMULA: C14H18N2O4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2984 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2985 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2986 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2987 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2988 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2989 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2990 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2991 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2992 COMPOUND_NAME: Oxadixyl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2993 RETENTION_TIME: 4.402048 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2994 PRECURSOR_MZ: 279.1344 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2995 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2996 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2997 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2998 NUM PEAKS: 7 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
2999 102.05517 448694.0 "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3000 132.08089 139055.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3001 133.08878 111093.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3002 160.07613 49235.0 "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3003 192.10234 94587.0 "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3004 219.11325 4470994.0 "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3005 279.13367 216370.0 "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3006 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3007 SCANNUMBER: 7968 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3008 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3009 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3010 FORMULA: C15H16N3O2Cl3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3011 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3012 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3013 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3014 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3015 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3016 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3017 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3018 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3019 COMPOUND_NAME: Prochloraz |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3020 RETENTION_TIME: 7.089308 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3021 PRECURSOR_MZ: 376.0388 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3022 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3023 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3024 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3025 NUM PEAKS: 3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3026 265.95453 2776909.0 "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3027 308.00125 53942956.0 "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3028 376.03964 3704219.0 "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3029 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3030 SCANNUMBER: 2214 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3031 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3032 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3033 FORMULA: C10H19N5O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3034 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3035 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3036 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3037 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3038 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3039 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3040 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3041 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3042 COMPOUND_NAME: Prometon_1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3043 RETENTION_TIME: 3.185351 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3044 PRECURSOR_MZ: 226.1667 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3045 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3046 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3047 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3048 NUM PEAKS: 16 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3049 85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3050 85.07622 1248785.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3051 86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3052 96.05572 2045746.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3053 97.03974 2776563.0 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3054 99.06665 1175450.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3055 100.05066 9824308.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3056 110.04619 496522.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3057 110.0716 223643.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3058 114.06643 4195590.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3059 128.08185 3094754.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3060 138.07761 783556.0 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3061 142.07253 19868644.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3062 168.0881 278497.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3063 170.10394 12296676.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3064 184.11964 1858746.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3065 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3066 SCANNUMBER: 2376 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3067 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3068 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3069 FORMULA: C10H19N5O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3070 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3071 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3072 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3073 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3074 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3075 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3076 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3077 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3078 COMPOUND_NAME: Prometon_2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3079 RETENTION_TIME: 3.288845 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3080 PRECURSOR_MZ: 226.1663 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3081 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3082 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3083 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3084 NUM PEAKS: 22 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3085 85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3086 85.07622 1795800.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3087 86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3088 96.05572 3992152.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3089 97.03974 3296917.0 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3090 99.06665 489124.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3091 100.05066 11922340.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3092 110.04619 311190.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3093 110.0716 143123.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3094 113.0825 152844.0 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3095 114.06643 5615716.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3096 125.0461 170765.0 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3097 127.09787 169642.0 "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3098 128.08185 4145137.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3099 129.0112 167032.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3100 138.07761 953215.0 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3101 142.07253 8482599.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3102 153.07755 208846.0 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3103 168.0881 343548.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3104 170.10394 12923365.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3105 184.11964 137608.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3106 226.16615 243943.0 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3107 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3108 SCANNUMBER: 1328 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3109 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3110 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3111 FORMULA: C10H11N5O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3112 INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3113 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3114 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3115 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3116 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3117 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3118 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3119 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3120 COMPOUND_NAME: Pymetrozine |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3121 RETENTION_TIME: 1.373368 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3122 PRECURSOR_MZ: 218.1044 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3123 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3124 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3125 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3126 NUM PEAKS: 2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3127 96.04461 383408.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3128 105.04506 15166273.0 "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3129 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3130 SCANNUMBER: 3243 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3131 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3132 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3133 FORMULA: C13H15NO2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3134 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3135 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3136 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3137 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3138 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3139 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3140 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3141 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3142 COMPOUND_NAME: Pyracarbolid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3143 RETENTION_TIME: 4.72542 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3144 PRECURSOR_MZ: 218.1182 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3145 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3146 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3147 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3148 NUM PEAKS: 8 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3149 92.04956 222486.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3150 95.04928 559755.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3151 97.02871 2882447.0 "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3152 97.06489 514552.0 "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3153 105.04477 279492.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3154 107.04936 2653095.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3155 115.03907 949155.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3156 125.05998 14590636.0 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3157 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3158 SCANNUMBER: 3684 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3159 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3160 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3161 FORMULA: C12H13N3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3162 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3163 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3164 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3165 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3166 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3167 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3168 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3169 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3170 COMPOUND_NAME: Pyrimethanil |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3171 RETENTION_TIME: 5.598423 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3172 PRECURSOR_MZ: 200.1186 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3173 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3174 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3175 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3176 NUM PEAKS: 43 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3177 91.05441 269141.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3178 92.0498 1006183.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3179 93.0575 798806.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3180 95.04928 864623.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3181 105.04505 538940.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3182 107.06065 6806452.0 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3183 115.05464 651194.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3184 116.0497 189558.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3185 117.0574 297627.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3186 118.05279 470418.0 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3187 118.06519 941436.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3188 119.06059 1862863.0 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3189 125.07124 2658422.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3190 129.07021 373721.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3191 131.06062 510426.0 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3192 132.08089 163131.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3193 139.05466 180641.0 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3194 140.0497 332716.0 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3195 141.05769 348146.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3196 142.06525 1271766.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3197 143.06068 2584610.0 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3198 143.07307 643411.0 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3199 154.06532 150404.0 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3200 155.06065 150810.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3201 156.06825 358067.0 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3202 156.08081 843618.0 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3203 158.08434 235445.0 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3204 158.0966 250403.0 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3205 159.09198 1057014.0 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3206 166.06538 692025.0 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3207 167.07332 885398.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3208 168.06824 6869380.0 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3209 173.10771 334158.0 "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3210 173.50755 193551.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3211 181.07629 2021052.0 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3212 182.08163 471666.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3213 182.08427 7602030.0 "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3214 183.09206 8147444.0 "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3215 184.08679 232595.0 "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3216 185.09505 609372.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3217 198.10313 499158.0 "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3218 199.11044 154902.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3219 200.11862 13352280.0 "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3220 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3221 SCANNUMBER: 10159 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3222 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3223 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3224 FORMULA: C20H19NO3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3225 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3226 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3227 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3228 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3229 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3230 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3231 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3232 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3233 COMPOUND_NAME: Pyriproxyfen |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3234 RETENTION_TIME: 7.483148 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3235 PRECURSOR_MZ: 322.1441 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3236 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3237 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3238 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3239 NUM PEAKS: 21 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3240 91.05465 1995486.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3241 95.04953 2794273.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3242 96.04461 57722984.0 "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3243 105.04505 1487815.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3244 105.0702 2138528.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3245 115.05464 2166874.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3246 119.04944 13154060.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3247 128.06239 2789226.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3248 129.07021 18069414.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3249 133.06531 2250340.0 "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3250 134.07285 5007071.0 "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3251 141.07028 4802710.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3252 153.07043 578116.0 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3253 155.06065 601649.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3254 157.06509 3489445.0 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3255 170.07298 834102.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3256 181.06517 682957.0 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3257 185.05991 13867037.0 "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3258 186.06801 602621.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3259 194.07315 653455.0 "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3260 199.07576 804230.0 "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3261 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3262 SCANNUMBER: 5448 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3263 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3264 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3265 FORMULA: C17H19NO2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3266 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3267 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3268 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3269 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3270 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3271 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3272 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3273 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3274 COMPOUND_NAME: Mepronil |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3275 RETENTION_TIME: 6.63015 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3276 PRECURSOR_MZ: 270.1492 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3277 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3278 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3279 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3280 NUM PEAKS: 8 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3281 91.05465 4818532.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3282 107.04936 268915.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3283 108.0449 232011.0 "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3284 109.0651 1528311.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3285 111.04436 177960.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3286 119.04979 16405699.0 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3287 119.0592 353581.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3288 136.03949 166339.0 "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3289 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3290 SCANNUMBER: 3190 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3291 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3292 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3293 FORMULA: C18H35NO2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3294 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3295 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3296 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3297 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3298 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3299 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3300 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3301 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3302 COMPOUND_NAME: Spiroxamine_2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3303 RETENTION_TIME: 4.628222 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3304 PRECURSOR_MZ: 298.2747 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3305 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3306 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3307 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3308 NUM PEAKS: 4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3309 100.11219 10585697.0 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3310 102.09142 415934.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3311 126.12786 286929.0 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3312 144.13857 10367585.0 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3313 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3314 SCANNUMBER: 8797 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3315 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3316 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3317 FORMULA: C18H24N3OCl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3318 INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3319 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3320 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3321 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3322 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3323 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3324 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3325 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3326 COMPOUND_NAME: Tebufenpyrad |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3327 RETENTION_TIME: 7.223254 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3328 PRECURSOR_MZ: 334.1692 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3329 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3330 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3331 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3332 NUM PEAKS: 17 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3333 90.01088 682936.0 "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3334 91.05441 694638.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3335 105.0702 2926113.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3336 107.08593 482744.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3337 117.02172 17275010.0 "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3338 117.06997 1213127.0 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3339 119.0857 4335492.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3340 130.02946 271510.0 "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3341 131.08559 179894.0 "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3342 132.09351 4494128.0 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3343 145.05318 15327344.0 "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3344 145.10149 224176.0 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3345 147.11679 8812113.0 "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3346 171.03239 1499108.0 "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3347 188.05853 456215.0 "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3348 200.05861 396435.0 "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3349 334.16821 933979.0 "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3350 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3351 SCANNUMBER: 2214 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3352 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3353 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3354 FORMULA: C10H19N5O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3355 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3356 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3357 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3358 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3359 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3360 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3361 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3362 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3363 COMPOUND_NAME: Terbumeton_1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3364 RETENTION_TIME: 3.185351 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3365 PRECURSOR_MZ: 226.1667 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3366 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3367 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3368 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3369 NUM PEAKS: 16 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3370 85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3371 85.07622 1248785.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3372 86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3373 96.05572 2045746.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3374 97.03974 2776563.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3375 99.06665 1175450.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3376 100.05066 9824308.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3377 110.04619 496522.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3378 110.0716 223643.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3379 114.06643 4195590.0 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3380 128.08185 3094754.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3381 138.07761 783556.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3382 142.07253 19868644.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3383 168.0881 278497.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3384 170.10394 12296676.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3385 184.11964 1858746.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3386 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3387 SCANNUMBER: 2376 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3388 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3389 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3390 FORMULA: C10H19N5O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3391 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3392 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3393 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3394 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3395 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3396 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3397 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3398 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3399 COMPOUND_NAME: Terbumeton_2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3400 RETENTION_TIME: 3.288845 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3401 PRECURSOR_MZ: 226.1663 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3402 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3403 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3404 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3405 NUM PEAKS: 22 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3406 85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3407 85.07622 1795800.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3408 86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3409 96.05572 3992152.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3410 97.03974 3296917.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3411 99.06665 489124.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3412 100.05066 11922340.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3413 110.04619 311190.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3414 110.0716 143123.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3415 113.0825 152844.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3416 114.06643 5615716.0 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3417 125.0461 170765.0 "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3418 127.09787 169642.0 "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3419 128.08185 4145137.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3420 129.0112 167032.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3421 138.07761 953215.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3422 142.07253 8482599.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3423 153.07755 208846.0 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3424 168.0881 343548.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3425 170.10394 12923365.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3426 184.11964 137608.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3427 226.16615 243943.0 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3428 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3429 SCANNUMBER: 4753 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3430 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3431 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3432 FORMULA: C14H16N3O2Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3433 INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3434 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3435 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3436 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3437 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3438 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3439 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3440 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3441 COMPOUND_NAME: Triadimefon |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3442 RETENTION_TIME: 6.495691 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3443 PRECURSOR_MZ: 294.101 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3444 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3445 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3446 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3447 NUM PEAKS: 34 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3448 91.05441 220380.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3449 93.03366 110759.0 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3450 94.04145 226678.0 "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3451 95.04928 293143.0 "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3452 98.99973 2161492.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3453 103.03109 47635.0 "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3454 105.04505 158971.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3455 107.04936 77343.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3456 109.0651 56624.0 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3457 110.03504 91263.0 "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3458 110.99978 78358.0 "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3459 111.04436 239293.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3460 113.0154 1133437.0 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3461 119.04944 129126.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3462 119.06059 60561.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3463 120.05734 170448.0 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3464 121.03985 123630.0 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3465 125.01533 88037.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3466 126.99488 4331208.0 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3467 127.03099 234800.0 "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3468 129.01041 2984985.0 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3469 133.10155 53571.0 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3470 137.01562 52817.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3471 139.00583 1903109.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3472 141.0105 4051184.0 "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3473 146.07265 75724.0 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3474 147.08089 154110.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3475 155.02592 1609516.0 "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3476 159.02092 270169.0 "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3477 161.09631 105167.0 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3478 173.50877 58953.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3479 175.07544 124355.0 "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3480 190.09877 46793.0 "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3481 197.073 124633.0 "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3482 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3483 SCANNUMBER: 8085 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3484 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3485 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3486 FORMULA: C20H19N2O4F3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3487 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3488 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3489 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3490 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3491 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3492 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3493 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3494 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3495 COMPOUND_NAME: Trifloxystrobin |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3496 RETENTION_TIME: 7.117416 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3497 PRECURSOR_MZ: 409.1378 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3498 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3499 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3500 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3501 NUM PEAKS: 20 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3502 89.03905 311273.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3503 91.05465 552137.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3504 105.07049 281496.0 "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3505 116.05004 3644672.0 "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3506 117.05774 1059431.0 "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3507 118.06553 996646.0 "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3508 119.04944 261371.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3509 130.06567 752094.0 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3510 131.07352 3968814.0 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3511 132.04504 549533.0 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3512 132.08128 1313192.0 "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3513 134.06033 476020.0 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3514 145.02644 9201794.0 "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3515 146.06033 1786913.0 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3516 147.06844 435652.0 "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3517 161.0475 625467.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3518 163.03706 449951.0 "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3519 173.03255 3885334.0 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3520 186.05302 16153518.0 "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3521 206.08214 362046.0 "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3522 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3523 SCANNUMBER: 7511 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3524 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3525 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3526 FORMULA: C14H16Cl3NO2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3527 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3528 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3529 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3530 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3531 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3532 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3533 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3534 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3535 COMPOUND_NAME: Zoxamide |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3536 RETENTION_TIME: 7.042906 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3537 PRECURSOR_MZ: 336.0327 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3538 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3539 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3540 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3541 NUM PEAKS: 7 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3542 122.99966 189624.0 "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3543 158.97681 2350836.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3544 160.99211 84080.0 "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3545 176.98717 132424.0 "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3546 186.97179 7551578.0 "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3547 186.98138 1310863.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3548 203.99802 105210.0 "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3549 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3550 SCANNUMBER: 10658 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3551 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3552 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3553 FORMULA: C15H8NOCl2F |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3554 INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3555 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3556 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3557 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3558 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3559 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3560 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3561 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3562 COMPOUND_NAME: Quinoxyfen |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3563 RETENTION_TIME: 7.693292 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3564 PRECURSOR_MZ: 308.0046 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3565 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3566 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3567 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3568 NUM PEAKS: 28 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3569 113.04024 951160.0 "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3570 123.00003 519051.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3571 123.03591 2234640.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3572 133.05254 505534.0 "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3573 150.01109 1173838.0 "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3574 162.01112 4388227.0 "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3575 168.02145 1536952.0 "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3576 178.01723 957090.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3577 183.97221 586345.0 "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3578 184.97952 1042789.0 "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3579 196.98022 34758736.0 "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3580 209.06372 991608.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3581 210.0717 743797.0 "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3582 212.97452 543051.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3583 213.98238 16892596.0 "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3584 217.02182 350576.0 "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3585 219.02536 368183.0 "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3586 225.03487 908834.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3587 237.05934 2476225.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3588 238.06659 390133.0 "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3589 244.03317 3467599.0 "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3590 245.04095 5069296.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3591 253.02917 653474.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3592 254.03786 417640.0 "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3593 272.02798 14312807.0 "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3594 280.00934 1380984.0 "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3595 287.99789 1053238.0 "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3596 308.00415 16622164.0 "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3597 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3598 SCANNUMBER: 10564 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3599 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3600 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3601 FORMULA: C23H22O6 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3602 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3603 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3604 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3605 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3606 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3607 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3608 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3609 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3610 COMPOUND_NAME: Rotenone |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3611 RETENTION_TIME: 7.674882 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3612 PRECURSOR_MZ: 395.1498 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3613 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3614 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3615 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3616 NUM PEAKS: 118 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3617 91.05441 20240.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3618 94.04169 8976.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3619 95.04953 15733.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3620 96.05724 5644.0 "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3621 103.05439 9409.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3622 105.04505 12948.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3623 105.0702 18947.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3624 107.04936 14407.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3625 108.05726 28276.0 "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3626 109.0651 27746.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3627 115.05464 7748.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3628 118.04178 6690.0 "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3629 119.04944 11358.0 "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3630 119.0857 16350.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3631 121.06523 31422.0 "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3632 122.03665 11422.0 "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3633 123.04434 5563.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3634 124.05232 66924.0 "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3635 125.05998 10770.0 "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3636 128.06239 12472.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3637 129.07021 21798.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3638 131.04935 9618.0 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3639 132.05725 6374.0 "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3640 133.02864 9569.0 "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3641 133.06488 59218.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3642 135.04427 48791.0 "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3643 135.08092 12734.0 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3644 136.05228 31669.0 "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3645 137.05997 22461.0 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3646 139.07579 190263.0 "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3647 141.07028 6275.0 "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3648 142.07797 14608.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3649 143.08594 13615.0 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3650 144.05733 5067.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3651 145.0649 8486.0 "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3652 147.04451 61525.0 "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3653 147.08089 94625.0 "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3654 148.0522 39063.0 "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3655 149.02341 19610.0 "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3656 149.06003 21143.0 "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3657 150.06783 16274.0 "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3658 151.03905 10391.0 "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3659 151.07541 203001.0 "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3660 152.04688 7942.0 "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3661 152.06248 13044.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3662 153.05467 9160.0 "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3663 155.0705 50109.0 "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3664 155.08604 5247.0 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3665 157.06509 11481.0 "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3666 157.10156 7250.0 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3667 159.0446 58047.0 "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3668 160.05222 12860.0 "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3669 161.02338 80194.0 "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3670 161.0601 108267.0 "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3671 161.09631 10911.0 "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3672 162.0676 99660.0 "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3673 163.03929 24087.0 "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3674 163.07561 12092.0 "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3675 164.04738 8000.0 "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3676 165.05518 11042.0 "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3677 165.06599 31937.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3678 165.09103 67666.0 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3679 167.03391 16070.0 "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3680 167.07042 68033.0 "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3681 167.08607 14650.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3682 169.06497 20549.0 "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3683 170.07298 47466.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3684 171.0444 8000.0 "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3685 171.08104 35499.0 "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3686 173.06004 17137.0 "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3687 174.06767 6932.0 "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3688 175.03938 17059.0 "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3689 175.07544 21766.0 "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3690 176.04684 21189.0 "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3691 177.05479 232262.0 "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3692 178.05867 5911.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3693 178.0625 25475.0 "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3694 179.07047 162479.0 "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3695 181.04948 12121.0 "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3696 183.08076 4979.0 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3697 185.05991 48654.0 "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3698 185.09641 26209.0 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3699 187.03905 10827.0 "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3700 188.04747 5292.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3701 189.05499 13091.0 "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3702 189.09126 53174.0 "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3703 191.07039 460509.0 "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3704 192.07661 134602.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3705 192.07805 420800.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3706 193.04977 5384.0 "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3707 193.0865 52606.0 "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3708 195.08057 343831.0 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3709 197.05963 10859.0 "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3710 198.06796 244073.0 "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3711 199.07576 11375.0 "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3712 201.09085 5454.0 "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3713 203.07065 271508.0 "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3714 205.0499 11121.0 "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3715 211.07547 11767.0 "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3716 213.05545 8031.0 "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3717 213.09134 496635.0 "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3718 219.06538 18652.0 "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3719 220.07301 15899.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3720 223.07542 20667.0 "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3721 226.06303 9493.0 "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3722 229.08595 8069.0 "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3723 241.08595 34858.0 "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3724 309.07611 9652.0 "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3725 319.09708 7916.0 "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3726 321.11215 19786.0 "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3727 331.09756 10399.0 "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3728 333.11328 6140.0 "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3729 334.08463 6723.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3730 335.12769 6532.0 "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3731 337.1073 11225.0 "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3732 347.091 7782.0 "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3733 349.10764 9303.0 "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3734 377.13797 5836.0 "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3735 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3736 SCANNUMBER: 2214 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3737 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3738 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3739 FORMULA: C10H19N5O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3740 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3741 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3742 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3743 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3744 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3745 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3746 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3747 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3748 COMPOUND_NAME: Secbumeton_1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3749 RETENTION_TIME: 3.185351 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3750 PRECURSOR_MZ: 226.1667 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3751 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3752 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3753 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3754 NUM PEAKS: 16 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3755 85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3756 85.07622 1248785.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3757 86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3758 96.05572 2045746.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3759 97.03974 2776563.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3760 99.06665 1175450.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3761 100.05066 9824308.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3762 110.04619 496522.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3763 110.0716 223643.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3764 114.06643 4195590.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3765 128.08185 3094754.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3766 138.07761 783556.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3767 142.07253 19868644.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3768 168.0881 278497.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3769 170.10394 12296676.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3770 184.11964 1858746.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3771 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3772 SCANNUMBER: 2376 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3773 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3774 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3775 FORMULA: C10H19N5O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3776 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3777 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3778 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3779 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3780 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3781 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3782 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3783 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3784 COMPOUND_NAME: Secbumeton_2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3785 RETENTION_TIME: 3.288845 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3786 PRECURSOR_MZ: 226.1663 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3787 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3788 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3789 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3790 NUM PEAKS: 22 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3791 85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3792 85.07622 1795800.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3793 86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3794 96.05572 3992152.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3795 97.03974 3296917.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3796 99.06665 489124.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3797 100.05066 11922340.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3798 110.04619 311190.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3799 110.0716 143123.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3800 113.0825 152844.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3801 114.06643 5615716.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3802 125.0461 170765.0 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3803 127.09787 169642.0 "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3804 128.08185 4145137.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3805 129.0112 167032.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3806 138.07761 953215.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3807 142.07253 8482599.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3808 153.07755 208846.0 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3809 168.0881 343548.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3810 170.10394 12923365.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3811 184.11964 137608.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3812 226.16615 243943.0 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3813 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3814 SCANNUMBER: 3100 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3815 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3816 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3817 FORMULA: C18H35NO2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3818 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3819 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3820 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3821 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3822 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3823 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3824 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3825 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3826 COMPOUND_NAME: Spiroxamine_1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3827 RETENTION_TIME: 4.508498 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3828 PRECURSOR_MZ: 298.2746 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3829 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3830 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3831 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3832 NUM PEAKS: 4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3833 100.11219 3396827.0 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3834 102.09142 137060.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3835 126.12786 85740.0 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3836 144.13857 3215019.0 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3837 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3838 SCANNUMBER: 6504 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3839 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3840 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3841 FORMULA: C8H6N2OS2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3842 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3843 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3844 SMILES: CSC(=O)c1cccc2c1snn2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3845 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3846 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3847 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3848 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3849 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3850 COMPOUND_NAME: Acibenzolar-S-methyl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3851 RETENTION_TIME: 7.209623 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3852 PRECURSOR_MZ: 210.9997 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3853 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3854 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3855 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3856 NUM PEAKS: 19 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3857 90.96726 85952.0 "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3858 91.05441 657143.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3859 95.04928 118440.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3860 96.00319 401311.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3861 104.02592 176500.0 "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3862 105.04505 89136.0 "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3863 106.99528 418903.0 "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3864 108.00302 780675.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3865 109.0107 470651.0 "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3866 111.02646 108320.0 "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3867 121.01091 958564.0 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3868 122.01855 285730.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3869 134.99037 663158.0 "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3870 135.99904 120240.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3871 136.00926 5947453.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3872 139.97499 2000969.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3873 152.98305 216362.0 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3874 167.97003 464522.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3875 210.99977 327401.0 "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3876 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3877 SCANNUMBER: 3267 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3878 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3879 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3880 FORMULA: C13H24N4O3S |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3881 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3882 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3883 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3884 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3885 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3886 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3887 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3888 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3889 COMPOUND_NAME: Bupirimate |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3890 RETENTION_TIME: 6.076324 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3891 PRECURSOR_MZ: 317.1649 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3892 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3893 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3894 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3895 NUM PEAKS: 55 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3896 86.07153 235598.0 "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3897 93.07003 108137.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3898 95.06072 255743.0 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3899 95.08585 244503.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3900 96.04461 1438629.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3901 96.08099 127976.0 "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3902 97.03999 368735.0 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3903 98.06032 1406789.0 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3904 107.07314 137145.0 "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3905 108.01175 7604676.0 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3906 109.0761 227922.0 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3907 110.06014 169356.0 "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3908 110.0716 162792.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3909 110.09671 354193.0 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3910 120.081 147452.0 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3911 122.07138 411681.0 "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3912 122.09673 123475.0 "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3913 123.05569 195728.0 "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3914 123.09197 115035.0 "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3915 124.06344 181991.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3916 136.0872 149699.0 "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3917 137.05867 120788.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3918 137.09485 160672.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3919 138.06628 1098460.0 "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3920 138.09154 233604.0 "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3921 138.10286 398553.0 "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3922 139.07446 1057776.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3923 139.12334 148466.0 "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3924 140.10709 5071826.0 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3925 148.08701 244501.0 "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3926 150.10286 2737236.0 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3927 151.07442 131788.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3928 151.11079 210989.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3929 151.12326 149447.0 "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3930 152.08211 600122.0 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3931 164.08234 442472.0 "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3932 165.08989 1444691.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3933 165.10242 2298446.0 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3934 166.09755 10809536.0 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3935 167.10577 1006139.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3936 179.12965 335810.0 "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3937 180.11362 538952.0 "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3938 180.14995 435438.0 "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3939 182.12912 1149384.0 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3940 191.11787 124435.0 "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3941 192.14951 246681.0 "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3942 193.13402 1395706.0 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3943 194.12903 1925937.0 "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3944 208.14435 1874942.0 "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3945 209.17653 127377.0 "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3946 210.15997 6891096.0 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3947 224.17574 413548.0 "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3948 237.20732 1204267.0 "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3949 262.08615 349666.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3950 272.10626 143082.0 "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3951 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3952 SCANNUMBER: 5627 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3953 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3954 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3955 FORMULA: C16H23N3OS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3956 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3957 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3958 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3959 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3960 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3961 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3962 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3963 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3964 COMPOUND_NAME: Buprofezin |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3965 RETENTION_TIME: 7.028851 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3966 PRECURSOR_MZ: 306.1638 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3967 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3968 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3969 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3970 NUM PEAKS: 7 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3971 86.06017 3955916.0 "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3972 95.04928 722739.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3973 102.03746 765607.0 "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3974 102.99629 1020337.0 "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3975 106.06516 49438552.0 "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3976 145.04333 786651.0 "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3977 208.05412 1036458.0 "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3978 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3979 SCANNUMBER: 2650 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3980 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3981 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3982 FORMULA: C12H13NO2S |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3983 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3984 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3985 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3986 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3987 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3988 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3989 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3990 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3991 COMPOUND_NAME: Carboxin |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3992 RETENTION_TIME: 5.514598 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3993 PRECURSOR_MZ: 236.0745 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3994 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3995 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3996 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3997 NUM PEAKS: 21 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3998 86.99005 83162.0 "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
3999 89.00569 35962.0 "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4000 92.0498 113299.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4001 93.0575 2928372.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4002 94.06519 52720.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4003 95.04928 67153.0 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4004 99.02643 59993.0 "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4005 104.04956 151593.0 "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4006 105.04476 45581.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4007 115.02152 31967.0 "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4008 120.04463 57401.0 "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4009 124.02155 960327.0 "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4010 128.04956 63924.0 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4011 132.04463 580531.0 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4012 138.03711 35055.0 "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4013 143.01614 2499380.0 "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4014 146.06033 163428.0 "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4015 148.02174 69210.0 "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4016 162.03714 126130.0 "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4017 165.02444 140508.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4018 166.03207 97516.0 "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4019 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4020 SCANNUMBER: 4128 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4021 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4022 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4023 FORMULA: C17H26NO3ClS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4024 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4025 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4026 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4027 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4028 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4029 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4030 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4031 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4032 COMPOUND_NAME: Clethodim_1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4033 RETENTION_TIME: 6.687163 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4034 PRECURSOR_MZ: 360.1401 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4035 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4036 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4037 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4038 NUM PEAKS: 93 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4039 89.0422 26517.0 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4040 91.05441 49957.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4041 92.04956 6055.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4042 93.0575 11783.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4043 93.07003 33788.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4044 94.06519 21009.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4045 95.04928 65958.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4046 95.0856 11343.0 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4047 96.04461 77264.0 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4048 98.06032 83926.0 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4049 103.05439 27407.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4050 105.04505 6981.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4051 105.07019 30263.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4052 106.06516 86354.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4053 107.04936 34964.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4054 107.08563 8621.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4055 108.0446 28107.0 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4056 108.08108 167346.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4057 109.0651 32723.0 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4058 110.06014 31720.0 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4059 110.09671 12453.0 "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4060 111.04435 12775.0 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4061 111.06791 6651.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4062 114.05498 7671.0 "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4063 114.0916 11353.0 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4064 115.0543 6778.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4065 117.05739 8001.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4066 117.06997 20495.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4067 118.06519 20951.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4068 119.04944 18911.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4069 119.06059 9053.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4070 119.0857 23128.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4071 120.04463 7579.0 "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4072 120.081 8457.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4073 121.06487 56724.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4074 122.06016 65198.0 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4075 122.09673 13384.0 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4076 123.04433 7289.0 "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4077 124.03934 5264.0 "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4078 124.07605 20748.0 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4079 127.02138 23658.0 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4080 128.06201 5671.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4081 129.07021 5839.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4082 131.0731 6698.0 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4083 131.08559 5362.0 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4084 132.08089 18560.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4085 133.06488 10377.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4086 133.10155 8105.0 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4087 134.06033 147188.0 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4088 134.09659 13221.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4089 135.08049 8346.0 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4090 136.03949 70010.0 "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4091 136.07568 371565.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4092 136.11234 9112.0 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4093 137.05997 23108.0 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4094 138.05496 9422.0 "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4095 138.09154 20890.0 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4096 144.08099 5145.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4097 145.0649 6292.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4098 146.06033 26112.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4099 146.09634 7672.0 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4100 147.04402 77322.0 "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4101 147.08089 12959.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4102 148.0759 20412.0 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4103 149.04733 5916.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4104 149.06003 102646.0 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4105 150.05499 6525.0 "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4106 150.09151 15556.0 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4107 150.12804 6161.0 "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4108 152.07053 18217.0 "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4109 158.04488 6800.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4110 160.07613 16467.0 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4111 160.11201 5212.0 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4112 161.0601 8950.0 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4113 161.09631 9597.0 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4114 162.0554 6952.0 "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4115 162.0914 19731.0 "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4116 163.06274 15231.0 "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4117 164.07106 350022.0 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4118 164.10716 16374.0 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4119 166.08664 512799.0 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4120 166.12283 13211.0 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4121 167.09418 26398.0 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4122 173.50754 5344.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4123 178.08673 16500.0 "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4124 178.12309 12987.0 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4125 180.08443 5978.0 "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4126 180.10194 6844.0 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4127 190.1227 6425.0 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4128 192.10233 16067.0 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4129 206.11787 6696.0 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4130 212.11047 16431.0 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4131 240.10542 8682.0 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4132 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4133 SCANNUMBER: 7016 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4134 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4135 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4136 FORMULA: C17H26NO3ClS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4137 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4138 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4139 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4140 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4141 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4142 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4143 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4144 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4145 COMPOUND_NAME: Clethodim_2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4146 RETENTION_TIME: 7.277172 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4147 PRECURSOR_MZ: 360.1401 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4148 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4149 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4150 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4151 NUM PEAKS: 68 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4152 89.0422 98238.0 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4153 91.05464 171745.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4154 93.05774 38046.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4155 93.07027 136004.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4156 94.06543 101832.0 "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4157 95.04953 227900.0 "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4158 95.08585 40869.0 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4159 96.04461 221541.0 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4160 98.06032 529705.0 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4161 103.05467 131256.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4162 105.07019 127685.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4163 106.06545 53082.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4164 107.04936 136788.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4165 107.08593 34588.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4166 108.0446 65341.0 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4167 108.08108 867554.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4168 109.0651 107578.0 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4169 110.06044 125419.0 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4170 111.04435 54097.0 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4171 111.06822 33474.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4172 114.0916 70953.0 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4173 117.07031 92684.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4174 118.06553 57896.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4175 119.04944 77592.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4176 119.0857 101869.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4177 120.081 44118.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4178 121.06523 314215.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4179 122.06016 283363.0 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4180 122.09673 58647.0 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4181 124.07605 110151.0 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4182 127.02138 108658.0 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4183 133.10155 43604.0 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4184 134.06033 82368.0 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4185 134.09659 80374.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4186 135.08092 42793.0 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4187 136.07613 1946515.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4188 136.11234 44348.0 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4189 137.05997 112159.0 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4190 138.05539 37327.0 "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4191 138.09154 107538.0 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4192 146.06033 140672.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4193 146.09682 35123.0 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4194 147.04449 448482.0 "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4195 147.06795 32058.0 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4196 147.08089 54066.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4197 148.0759 90038.0 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4198 149.06003 660024.0 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4199 150.09151 33706.0 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4200 152.07103 119001.0 "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4201 161.0601 46725.0 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4202 161.09631 40686.0 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4203 162.09196 88271.0 "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4204 163.06331 31458.0 "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4205 164.07106 2144695.0 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4206 164.10716 97593.0 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4207 166.08664 3133889.0 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4208 166.12283 98337.0 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4209 167.09418 133413.0 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4210 177.07883 31343.0 "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4211 178.12309 80524.0 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4212 179.09425 38320.0 "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4213 180.10194 39682.0 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4214 190.1227 42958.0 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4215 192.10233 115116.0 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4216 206.11787 45529.0 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4217 208.13387 37258.0 "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4218 212.11047 103531.0 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4219 240.10542 87328.0 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4220 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4221 SCANNUMBER: 1358 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4222 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4223 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4224 FORMULA: C6H8N5O2ClS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4225 INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4226 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4227 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4228 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4229 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4230 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4231 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4232 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4233 COMPOUND_NAME: Clothianidin |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4234 RETENTION_TIME: 2.767634 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4235 PRECURSOR_MZ: 250.0162 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4236 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4237 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4238 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4239 NUM PEAKS: 12 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4240 113.01702 68898.0 "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4241 131.96729 1556136.0 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4242 146.97801 24619.0 "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4243 168.04659 701063.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4244 169.05435 2394222.0 "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4245 172.98125 33776.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4246 174.9729 46060.0 "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4247 203.01552 30320.0 "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4248 204.02304 121736.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4249 206.01546 199604.0 "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4250 220.01871 34828.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4251 250.01668 782407.0 "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4252 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4253 SCANNUMBER: 4651 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4254 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4255 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4256 FORMULA: C13H13N4O2ClS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4257 INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4258 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4259 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4260 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4261 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4262 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4263 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4264 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4265 COMPOUND_NAME: Cyazofamid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4266 RETENTION_TIME: 6.824718 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4267 PRECURSOR_MZ: 325.0526 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4268 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4269 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4270 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4271 NUM PEAKS: 14 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4272 108.01175 7160721.0 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4273 216.03249 215458.0 "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4274 217.0407 634975.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4275 218.0482 106134.0 "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4276 225.11369 156877.0 "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4277 226.12143 91884.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4278 233.06017 429313.0 "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4279 251.07034 448093.0 "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4280 251.10664 310661.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4281 261.09036 1553497.0 "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4282 279.10236 522333.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4283 325.052 1817226.0 "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4284 325.14325 121241.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4285 325.23611 85648.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4286 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4287 SCANNUMBER: 2873 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4288 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4289 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4290 FORMULA: C13H9N4OCl2F3S |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4291 INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4292 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4293 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4294 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4295 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4296 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4297 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4298 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4299 COMPOUND_NAME: Ethiprole |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4300 RETENTION_TIME: 5.828761 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4301 PRECURSOR_MZ: 396.991 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4302 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4303 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4304 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4305 NUM PEAKS: 11 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4306 212.94865 522963.0 "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4307 227.9595 466048.0 "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4308 240.95441 720208.0 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4309 254.9706 13822754.0 "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4310 263.97287 158454.0 "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4311 271.93167 238242.0 "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4312 288.95517 162603.0 "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4313 288.96835 478467.0 "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4314 315.97946 548987.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4315 323.93817 233169.0 "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4316 350.94952 1933706.0 "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4317 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4318 SCANNUMBER: 3176 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4319 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4320 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4321 FORMULA: C13H18O5S |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4322 INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4323 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4324 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4325 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4326 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4327 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4328 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4329 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4330 COMPOUND_NAME: Ethofumesate |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4331 RETENTION_TIME: 6.01901 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4332 PRECURSOR_MZ: 287.0957 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4333 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4334 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4335 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4336 NUM PEAKS: 10 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4337 121.06523 2086509.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4338 149.09618 158152.0 "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4339 161.0601 278315.0 "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4340 162.0676 51729.0 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4341 163.07561 321436.0 "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4342 179.07047 102226.0 "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4343 241.05281 803837.0 "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4344 259.06424 3450423.0 "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4345 277.07498 105295.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4346 287.09497 1000737.0 "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4347 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4348 SCANNUMBER: 4022 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4349 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4350 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4351 FORMULA: C17H17N3OS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4352 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4353 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4354 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4355 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4356 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4357 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4358 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4359 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4360 COMPOUND_NAME: Fenamidone |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4361 RETENTION_TIME: 6.626915 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4362 PRECURSOR_MZ: 312.1172 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4363 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4364 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4365 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4366 NUM PEAKS: 23 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4367 92.0498 32114948.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4368 103.05439 9639649.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4369 104.04984 654872.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4370 118.05279 339058.0 "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4371 120.081 4707760.0 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4372 124.07605 564026.0 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4373 133.06364 333596.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4374 133.07642 2035568.0 "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4375 134.07159 10042268.0 "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4376 150.02492 4123380.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4377 158.07153 1565433.0 "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4378 161.07108 557286.0 "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4379 165.04834 2679578.0 "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4380 170.09679 350930.0 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4381 194.09637 1767185.0 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4382 195.09152 465030.0 "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4383 206.08372 504328.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4384 207.06779 429040.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4385 211.12321 535099.0 "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4386 219.09235 850480.0 "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4387 221.0947 1138537.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4388 236.11884 5452674.0 "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4389 237.04855 688489.0 "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4390 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4391 SCANNUMBER: 3428 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4392 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4393 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4394 FORMULA: C12H4N4OCl2F6S |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4395 INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4396 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4397 SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4398 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4399 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4400 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4401 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4402 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4403 COMPOUND_NAME: Fipronil |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4404 RETENTION_TIME: 6.367518 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4405 PRECURSOR_MZ: 436.9474 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4406 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4407 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4408 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4409 NUM PEAKS: 44 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4410 85.96982 4313.0 "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4411 113.00444 3712.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4412 113.98832 5133.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4413 139.99144 7362.0 "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4414 212.94781 4882.0 "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4415 221.00912 225249.0 "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4416 227.95949 26131.0 "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4417 228.96689 57334.0 "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4418 229.97443 5477.0 "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4419 238.95135 20431.0 "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4420 239.95872 31698.0 "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4421 240.95441 5173.0 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4422 246.00426 38514.0 "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4423 246.98785 4361.0 "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4424 249.00337 20177.0 "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4425 252.98164 49955.0 "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4426 253.96179 34002.0 "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4427 254.96948 369569.0 "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4428 255.97771 5120.0 "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4429 256.92007 8581.0 "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4430 257.96988 6310.0 "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4431 258.00436 15884.0 "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4432 262.96518 141114.0 "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4433 263.94986 4319.0 "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4434 264.95398 10810.0 "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4435 265.00839 13074.0 "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4436 266.97012 5374.0 "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4437 270.00439 13928.0 "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4438 270.92358 71148.0 "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4439 277.9621 52537.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4440 280.97632 110429.0 "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4441 281.98138 13157.0 "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4442 284.00772 9139.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4443 285.01489 32296.0 "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4444 287.96118 3855.0 "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4445 289.97687 181252.0 "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4446 305.97165 38958.0 "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4447 314.97189 30271.0 "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4448 315.97946 17897.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4449 319.98468 18911.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4450 332.98279 23894.0 "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4451 341.94772 7327.0 "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4452 350.94775 6206.0 "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4453 367.95102 6446.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4454 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4455 SCANNUMBER: 3663 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4456 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4457 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4458 FORMULA: C14H13N3O2F4S |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4459 INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4460 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4461 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4462 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4463 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4464 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4465 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4466 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4467 COMPOUND_NAME: Flufenacet |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4468 RETENTION_TIME: 6.476889 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4469 PRECURSOR_MZ: 364.0744 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4470 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4471 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4472 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4473 NUM PEAKS: 5 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4474 124.05603 201655.0 "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4475 152.0509 5487354.0 "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4476 152.08713 528888.0 "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4477 194.09782 19271964.0 "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4478 364.07422 2107439.0 "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4479 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4480 SCANNUMBER: 7986 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4481 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4482 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4483 FORMULA: C17H21N2O2ClS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4484 INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4485 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4486 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4487 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4488 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4489 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4490 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4491 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4492 COMPOUND_NAME: Hexythiazox |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4493 RETENTION_TIME: 7.46046 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4494 PRECURSOR_MZ: 353.1096 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4495 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4496 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4497 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4498 NUM PEAKS: 18 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4499 115.0543 1419536.0 "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4500 116.06212 1728574.0 "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4501 117.05739 141175.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4502 125.01533 77703.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4503 132.08089 464129.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4504 133.06488 142255.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4505 133.08878 1059309.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4506 140.04968 116606.0 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4507 141.05769 118308.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4508 143.06068 285902.0 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4509 151.03107 3098662.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4510 153.03435 252766.0 "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4511 159.06828 444319.0 "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4512 168.05769 6763262.0 "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4513 176.02615 779438.0 "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4514 194.03688 1165217.0 "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4515 210.01369 101590.0 "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4516 228.02509 203533.0 "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4517 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4518 SCANNUMBER: 6090 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4519 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4520 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4521 FORMULA: C16H14N2O2S |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4522 INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4523 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4524 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4525 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4526 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4527 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4528 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4529 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4530 COMPOUND_NAME: Mefenacet |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4531 RETENTION_TIME: 7.143147 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4532 PRECURSOR_MZ: 299.0857 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4533 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4534 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4535 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4536 NUM PEAKS: 10 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4537 91.05441 4904942.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4538 93.07003 396728.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4539 95.04928 309109.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4540 103.05439 240325.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4541 105.05748 315163.0 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4542 118.06553 748880.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4543 120.081 20302168.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4544 136.02161 2145909.0 "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4545 148.0759 2833957.0 "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4546 152.01669 272045.0 "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4547 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4548 SCANNUMBER: 1880 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4549 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4550 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4551 FORMULA: C14H13NO7S |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4552 INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4553 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4554 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4555 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4556 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4557 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4558 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4559 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4560 COMPOUND_NAME: Mesotrione |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4561 RETENTION_TIME: 4.438974 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4562 PRECURSOR_MZ: 340.0492 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4563 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4564 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4565 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4566 NUM PEAKS: 21 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4567 92.0498 20384.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4568 94.02896 22521.0 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4569 95.01298 42541.0 "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4570 104.01339 1414098.0 "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4571 107.0131 68271.0 "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4572 108.02079 22960.0 "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4573 111.04435 27776.0 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4574 119.01284 29585.0 "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4575 122.02398 38301.0 "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4576 136.03949 15704.0 "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4577 154.97983 175640.0 "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4578 166.0137 179306.0 "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4579 170.00336 47194.0 "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4580 182.0032 34021.0 "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4581 214.06305 78325.0 "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4582 216.00862 81842.0 "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4583 227.99644 875193.0 "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4584 260.02258 25724.0 "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4585 275.03772 37760.0 "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4586 293.04776 19676.0 "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4587 294.05606 18376.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4588 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4589 SCANNUMBER: 2365 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4590 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4591 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4592 FORMULA: C11H21N5OS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4593 INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4594 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4595 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4596 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4597 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4598 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4599 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4600 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4601 COMPOUND_NAME: Methoprotryne |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4602 RETENTION_TIME: 4.953537 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4603 PRECURSOR_MZ: 272.1545 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4604 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4605 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4606 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4607 NUM PEAKS: 15 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4608 91.03273 1224280.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4609 103.03277 469421.0 "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4610 108.05575 1098439.0 "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4611 116.0279 2387399.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4612 125.0825 7238442.0 "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4613 150.07768 1073510.0 "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4614 152.09319 544524.0 "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4615 156.03424 386143.0 "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4616 156.05936 523005.0 "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4617 158.04967 579874.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4618 170.04977 30639952.0 "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4619 198.08067 12326767.0 "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4620 212.09639 2176296.0 "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4621 230.10741 452827.0 "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4622 240.1284 1276547.0 "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4623 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4624 SCANNUMBER: 1932 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4625 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4626 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4627 FORMULA: C8H14N4OS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4628 INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4629 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4630 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4631 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4632 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4633 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4634 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4635 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4636 COMPOUND_NAME: Metribuzin |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4637 RETENTION_TIME: 4.458099 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4638 PRECURSOR_MZ: 215.0965 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4639 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4640 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4641 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4642 NUM PEAKS: 62 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4643 85.08886 22454.0 "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4644 87.00137 169483.0 "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4645 88.00926 84542.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4646 89.01718 426359.0 "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4647 95.06072 92527.0 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4648 96.04461 50118.0 "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4649 97.06514 96987.0 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4650 98.05901 20223.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4651 99.09205 39234.0 "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4652 104.02791 100681.0 "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4653 108.06841 101836.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4654 109.07641 56085.0 "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4655 110.06014 53533.0 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4656 110.08431 26239.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4657 114.03733 55997.0 "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4658 114.99636 118244.0 "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4659 115.0202 36933.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4660 116.01549 91102.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4661 117.01186 22228.0 "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4662 123.05569 75674.0 "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4663 123.07951 19671.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4664 124.06344 40346.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4665 124.08718 18832.0 "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4666 125.07124 54613.0 "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4667 125.0825 115086.0 "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4668 126.10277 28501.0 "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4669 129.03598 19818.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4670 130.03105 252134.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4671 131.0276 22354.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4672 131.03888 1631897.0 "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4673 139.03265 27241.0 "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4674 139.09824 52072.0 "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4675 140.04034 101100.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4676 141.03566 33429.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4677 141.04825 19469.0 "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4678 143.06389 91872.0 "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4679 144.03552 36694.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4680 145.05458 227341.0 "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4681 147.91982 56049.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4682 147.93188 52360.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4683 147.93575 42677.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4684 147.94106 55028.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4685 153.07755 94895.0 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4686 154.04378 27710.0 "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4687 155.05132 25496.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4688 155.06427 49916.0 "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4689 156.05936 708006.0 "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4690 157.04344 120558.0 "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4691 157.05453 30768.0 "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4692 168.02261 18988.0 "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4693 170.07477 29338.0 "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4694 171.05882 968992.0 "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4695 171.07022 30976.0 "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4696 171.08282 34546.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4697 172.07808 172693.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4698 173.50877 74710.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4699 182.03879 33707.0 "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4700 183.04619 29308.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4701 184.05394 333698.0 "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4702 186.08231 47791.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4703 187.10153 1851092.0 "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4704 215.09644 112225.0 "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4705 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4706 SCANNUMBER: 2407 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4707 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4708 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4709 FORMULA: C10H19N5S |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4710 INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4711 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4712 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4713 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4714 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4715 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4716 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4717 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4718 COMPOUND_NAME: Prometryne |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4719 RETENTION_TIME: 4.990861 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4720 PRECURSOR_MZ: 242.1439 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4721 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4722 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4723 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4724 NUM PEAKS: 15 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4725 85.05116 4457818.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4726 91.03273 8009682.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4727 96.05572 6069758.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4728 102.03746 367626.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4729 110.04619 4165152.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4730 110.0716 444450.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4731 113.0825 1093208.0 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4732 116.0279 11189147.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4733 138.07761 4951850.0 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4734 144.05917 3781341.0 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4735 158.04646 408855.0 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4736 158.04967 34215304.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4737 173.50693 425480.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4738 186.08095 16656961.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4739 200.09659 2036050.0 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4740 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4741 SCANNUMBER: 8415 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4742 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4743 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4744 FORMULA: C19H25N2OClS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4745 INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4746 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4747 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4748 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4749 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4750 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4751 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4752 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4753 COMPOUND_NAME: Pyridaben |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4754 RETENTION_TIME: 7.556859 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4755 PRECURSOR_MZ: 365.1459 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4756 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4757 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4758 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4759 NUM PEAKS: 3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4760 147.11726 1746679.0 "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4761 309.0834 39061400.0 "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4762 365.14478 6893662.0 "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4763 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4764 SCANNUMBER: 1608 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4765 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4766 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4767 FORMULA: C8H15N5S |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4768 INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4769 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4770 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4771 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4772 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4773 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4774 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4775 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4776 COMPOUND_NAME: Simetryn |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4777 RETENTION_TIME: 3.75983 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4778 PRECURSOR_MZ: 214.1124 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4779 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4780 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4781 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4782 NUM PEAKS: 12 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4783 91.03273 299056.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4784 96.05597 10435853.0 "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4785 102.03746 159989.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4786 113.0825 349517.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4787 116.0279 6039216.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4788 124.08718 4340512.0 "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4789 138.07761 424357.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4790 144.05917 2698291.0 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4791 158.04967 123923.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4792 166.10905 576911.0 "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4793 186.08095 411980.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4794 214.11266 506708.0 "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4795 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4796 SCANNUMBER: 2110 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4797 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4798 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4799 FORMULA: C11H10N4O3Cl2F2S |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4800 INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4801 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4802 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4803 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4804 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4805 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4806 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4807 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4808 COMPOUND_NAME: Sulfentrazone |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4809 RETENTION_TIME: 4.825635 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4810 PRECURSOR_MZ: 386.99 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4811 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4812 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4813 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4814 NUM PEAKS: 48 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4815 92.03084 36986.0 "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4816 109.9793 24541.0 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4817 111.99506 13105.0 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4818 127.99009 18850.0 "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4819 136.99023 73690.0 "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4820 139.00583 127950.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4821 145.95616 142592.0 "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4822 146.00066 61013.0 "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4823 146.96414 17631.0 "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4824 149.04001 58665.0 "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4825 155.00107 516575.0 "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4826 157.95639 179021.0 "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4827 163.96677 638082.0 "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4828 172.96719 294246.0 "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4829 173.50693 15383.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4830 173.95125 25670.0 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4831 173.97466 222766.0 "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4832 175.96661 26415.0 "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4833 178.01723 464585.0 "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4834 180.03255 13838.0 "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4835 182.01176 108423.0 "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4836 186.98276 774653.0 "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4837 190.97755 43534.0 "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4838 198.94617 336099.0 "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4839 200.96233 30494.0 "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4840 212.00275 22753.0 "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4841 213.9933 128858.0 "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4842 218.9523 26640.0 "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4843 221.02235 12118.0 "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4844 222.03113 12834.0 "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4845 223.03876 132014.0 "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4846 226.96516 14865.0 "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4847 232.00861 308335.0 "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4848 245.96388 122236.0 "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4849 246.97118 31675.0 "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4850 256.99966 41655.0 "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4851 258.00772 138182.0 "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4852 271.01935 68960.0 "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4853 272.02798 110904.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4854 273.035 1123625.0 "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4855 274.04276 16257.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4856 279.98544 298347.0 "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4857 286.99054 64325.0 "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4858 287.99789 19349.0 "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4859 289.03033 15241.0 "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4860 306.99692 72556.0 "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4861 308.00412 68794.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4862 336.99271 19232.0 "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4863 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4864 SCANNUMBER: 2407 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4865 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4866 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4867 FORMULA: C10H19N5S |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4868 INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4869 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4870 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4871 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4872 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4873 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4874 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4875 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4876 COMPOUND_NAME: Terbutryn |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4877 RETENTION_TIME: 4.990861 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4878 PRECURSOR_MZ: 242.1439 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4879 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4880 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4881 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4882 NUM PEAKS: 15 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4883 85.05116 4457818.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4884 91.03273 8009682.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4885 96.05572 6069758.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4886 102.03746 367626.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4887 110.04619 4165152.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4888 110.0716 444450.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4889 113.0825 1093208.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4890 116.0279 11189147.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4891 138.07761 4951850.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4892 144.05917 3781341.0 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4893 158.04646 408855.0 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4894 158.04967 34215304.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4895 173.50693 425480.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4896 186.08095 16656961.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4897 200.09659 2036050.0 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4898 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4899 SCANNUMBER: 1232 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4900 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4901 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4902 FORMULA: C10H7N3S |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4903 INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4904 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4905 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4906 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4907 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4908 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4909 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4910 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4911 COMPOUND_NAME: Thiabendazole |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4912 RETENTION_TIME: 2.44406 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4913 PRECURSOR_MZ: 202.0437 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4914 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4915 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4916 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4917 NUM PEAKS: 7 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4918 92.0498 482307.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4919 131.06062 3699935.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4920 143.06068 408061.0 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4921 158.07153 301732.0 "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4922 170.07179 139529.0 "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4923 175.03255 9873992.0 "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4924 202.04396 3731232.0 "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4925 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4926 SCANNUMBER: 1685 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4927 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4928 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4929 FORMULA: C10H9N4ClS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4930 INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4931 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4932 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4933 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4934 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4935 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4936 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4937 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4938 COMPOUND_NAME: Thiacloprid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4939 RETENTION_TIME: 4.159843 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4940 PRECURSOR_MZ: 253.0315 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4941 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4942 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4943 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4944 NUM PEAKS: 6 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4945 90.03403 1177314.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4946 91.04182 256154.0 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4947 98.99973 1052050.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4948 108.0446 146293.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4949 126.01085 11655971.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4950 144.02113 633179.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4951 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4952 SCANNUMBER: 1108 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4953 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4954 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4955 FORMULA: C8H10N5O3ClS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4956 INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4957 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4958 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4959 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4960 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4961 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4962 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4963 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4964 COMPOUND_NAME: Thiamethoxam |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4965 RETENTION_TIME: 2.35524 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4966 PRECURSOR_MZ: 292.0273 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4967 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4968 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4969 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4970 NUM PEAKS: 10 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4971 131.96729 856494.0 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4972 174.9729 61417.0 "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4973 180.04681 65222.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4974 181.0547 129376.0 "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4975 210.05699 499700.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4976 211.06477 3262623.0 "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4977 245.02655 33196.0 "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4978 246.0343 359117.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4979 248.02554 112237.0 "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4980 292.02722 584625.0 "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4981 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4982 SCANNUMBER: 2638 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4983 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4984 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4985 FORMULA: C9H7N3S |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4986 INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4987 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4988 SMILES: Cc1cccc2c1n1cnnc1s2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4989 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4990 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4991 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4992 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4993 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4994 COMPOUND_NAME: Tricyclazole |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4995 RETENTION_TIME: 5.514598 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4996 PRECURSOR_MZ: 190.0439 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4997 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4998 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
4999 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5000 NUM PEAKS: 10 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5001 92.0498 1103195.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5002 109.01101 3220386.0 "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5003 119.06059 619856.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5004 127.02138 192273.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5005 129.04501 178061.0 "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5006 130.04021 316945.0 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5007 136.02161 16492967.0 "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5008 137.01691 212259.0 "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5009 163.03258 14491751.0 "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5010 190.04391 4390148.0 "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5011 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5012 SCANNUMBER: 2801 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5013 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5014 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5015 FORMULA: C17H12N2OCl2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5016 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5017 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5018 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5019 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5020 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5021 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5022 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5023 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5024 COMPOUND_NAME: Fenarimol |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5025 RETENTION_TIME: 6.876775 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5026 PRECURSOR_MZ: 331.0412 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5027 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5028 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5029 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5030 NUM PEAKS: 60 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5031 129.01041 62692.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5032 138.99483 4713270.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5033 139.00581 348352.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5034 140.02657 87193.0 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5035 149.01559 101793.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5036 156.06877 160067.0 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5037 157.07619 145321.0 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5038 160.97346 447898.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5039 161.97681 363570.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5040 164.0265 120667.0 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5041 165.07053 109460.0 "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5042 178.07843 118150.0 "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5043 183.0555 74353.0 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5044 184.06332 56066.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5045 185.07138 63091.0 "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5046 189.07033 2498508.0 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5047 192.02161 92048.0 "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5048 192.04518 47251.0 "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5049 199.0313 150848.0 "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5050 200.03886 96007.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5051 203.07297 92058.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5052 204.08092 678200.0 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5053 205.06487 253030.0 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5054 205.08929 197254.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5055 206.07339 64967.0 "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5056 212.03918 81877.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5057 216.08105 187436.0 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5058 217.06558 157687.0 "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5059 219.0323 135275.0 "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5060 220.0406 48463.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5061 223.03162 1274143.0 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5062 224.03886 340107.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5063 225.04663 54849.0 "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5064 231.0923 53552.0 "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5065 232.07594 380360.0 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5066 232.09967 52199.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5067 232.99239 244669.0 "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5068 233.08405 997290.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5069 235.00783 124586.0 "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5070 238.04195 729158.0 "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5071 240.05751 690775.0 "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5072 241.04176 517674.0 "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5073 241.06586 115853.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5074 242.08463 143951.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5075 243.09258 198185.0 "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5076 250.04214 378960.0 "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5077 251.0031 434485.0 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5078 251.02657 76166.0 "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5079 251.05006 585923.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5080 252.03401 1565574.0 "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5081 259.00827 2379846.0 "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5082 259.08661 47950.0 "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5083 266.03717 318342.0 "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5084 267.04504 216878.0 "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5085 267.06848 215642.0 "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5086 268.05276 3869425.0 "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5087 276.03445 91579.0 "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5088 277.0527 143152.0 "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5089 278.06161 515869.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5090 279.06857 114232.0 "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5091 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5092 SCANNUMBER: 3202 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5093 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5094 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5095 FORMULA: C19H17N4Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5096 INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5097 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5098 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5099 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5100 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5101 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5102 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5103 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5104 COMPOUND_NAME: Fenbuconazole |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5105 RETENTION_TIME: 7.045859 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5106 PRECURSOR_MZ: 337.1223 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5107 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5108 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5109 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5110 NUM PEAKS: 9 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5111 89.03882 491858.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5112 91.05441 1708709.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5113 103.05439 763259.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5114 125.01532 31583906.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5115 128.062 614101.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5116 129.07021 1018109.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5117 139.0309 716816.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5118 155.06064 335216.0 "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5119 163.0309 736285.0 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5120 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5121 SCANNUMBER: 3422 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5122 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5123 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5124 FORMULA: C16H8N5OCl2F |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5125 INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5126 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5127 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5128 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5129 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5130 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5131 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5132 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5133 COMPOUND_NAME: Fluquinconazole |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5134 RETENTION_TIME: 7.093534 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5135 PRECURSOR_MZ: 376.0173 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5136 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5137 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5138 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5139 NUM PEAKS: 22 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5140 108.02471 848273.0 "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5141 123.99523 983397.0 "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5142 126.03514 85852.0 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5143 158.97679 294325.0 "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5144 163.03033 1264696.0 "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5145 181.04097 120423.0 "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5146 195.05714 105799.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5147 243.01224 134077.0 "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5148 244.01985 783328.0 "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5149 251.97818 94741.0 "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5150 272.01474 3792436.0 "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5151 278.98978 1325774.0 "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5152 279.97287 100928.0 "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5153 287.02576 171499.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5154 306.98392 7738432.0 "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5155 313.02911 148350.0 "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5156 314.03632 96754.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5157 324.99539 291864.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5158 331.97888 91552.0 "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5159 339.01056 449848.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5160 349.00613 731296.0 "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5161 349.98984 271485.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5162 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5163 SCANNUMBER: 1408 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5164 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5165 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5166 FORMULA: C16H13N3OF2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5167 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5168 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5169 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5170 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5171 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5172 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5173 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5174 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5175 COMPOUND_NAME: Flutriafol |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5176 RETENTION_TIME: 5.240544 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5177 PRECURSOR_MZ: 302.1111 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5178 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5179 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5180 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5181 NUM PEAKS: 11 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5182 109.04492 5549990.0 "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5183 113.03991 603136.0 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5184 123.02199 197823.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5185 123.02419 14667272.0 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5186 123.03517 2231147.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5187 137.03973 187845.0 "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5188 165.06996 216662.0 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5189 194.05283 196543.0 "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5190 195.06081 577107.0 "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5191 214.05884 311976.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5192 215.0668 353163.0 "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5193 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5194 SCANNUMBER: 1202 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5195 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5196 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5197 FORMULA: C11H8N2O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5198 INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5199 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5200 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5201 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5202 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5203 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5204 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5205 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5206 COMPOUND_NAME: Fuberidazole |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5207 RETENTION_TIME: 2.456748 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5208 PRECURSOR_MZ: 185.0715 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5209 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5210 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5211 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5212 NUM PEAKS: 15 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5213 92.0498 2714348.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5214 103.05439 924742.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5215 118.05279 1356359.0 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5216 119.06059 1561269.0 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5217 128.04956 416024.0 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5218 129.04501 934098.0 "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5219 129.05762 1711080.0 "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5220 130.06528 5627980.0 "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5221 131.06062 2006719.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5222 142.05298 1703655.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5223 143.06068 769483.0 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5224 155.06064 2222038.0 "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5225 156.06877 35950644.0 "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5226 157.07619 39653584.0 "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5227 185.0714 6790632.0 "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5228 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5229 SCANNUMBER: 1619 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5230 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5231 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5232 FORMULA: C15H18N3OCl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5233 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5234 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5235 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5236 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5237 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5238 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5239 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5240 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5241 COMPOUND_NAME: Cyproconazole_1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5242 RETENTION_TIME: 6.138374 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5243 PRECURSOR_MZ: 292.122 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5244 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5245 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5246 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5247 NUM PEAKS: 4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5248 89.03882 111896.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5249 125.01532 6537308.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5250 138.99483 329090.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5251 139.00581 166501.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5252 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5253 SCANNUMBER: 1786 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5254 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5255 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5256 FORMULA: C15H18N3OCl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5257 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5258 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5259 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5260 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5261 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5262 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5263 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5264 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5265 COMPOUND_NAME: Cyproconazole_2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5266 RETENTION_TIME: 6.36811 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5267 PRECURSOR_MZ: 292.1225 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5268 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5269 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5270 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5271 NUM PEAKS: 4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5272 89.03882 144933.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5273 125.01532 8553550.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5274 138.99483 403028.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5275 139.00581 198856.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5276 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5277 SCANNUMBER: 2657 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5278 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5279 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5280 FORMULA: C15H19N3OCl2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5281 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5282 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5283 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5284 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5285 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5286 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5287 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5288 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5289 COMPOUND_NAME: Diclobutrazol |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5290 RETENTION_TIME: 6.830443 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5291 PRECURSOR_MZ: 328.0983 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5292 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5293 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5294 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5295 NUM PEAKS: 11 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5296 122.99965 485826.0 "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5297 125.01532 529574.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5298 137.01562 496542.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5299 158.97626 45675696.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5300 164.03891 599051.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5301 172.9556 1689517.0 "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5302 172.99223 1044544.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5303 174.97104 486149.0 "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5304 186.97108 498843.0 "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5305 190.96622 746907.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5306 199.00793 579087.0 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5307 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5308 SCANNUMBER: 4342 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5309 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5310 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5311 FORMULA: C19H17N3O3Cl2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5312 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5313 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5314 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5315 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5316 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5317 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5318 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5319 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5320 COMPOUND_NAME: Difenoconazole |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5321 RETENTION_TIME: 7.351549 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5322 PRECURSOR_MZ: 406.0727 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5323 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5324 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5325 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5326 NUM PEAKS: 13 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5327 129.07021 341601.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5328 139.00626 338485.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5329 141.01048 334473.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5330 152.06247 924840.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5331 153.07042 500230.0 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5332 181.06517 598188.0 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5333 187.03149 1315167.0 "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5334 188.03915 3752594.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5335 215.02702 454036.0 "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5336 216.03418 363614.0 "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5337 223.00838 2665156.0 "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5338 251.0031 32513990.0 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5339 264.98291 3756956.0 "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5340 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5341 SCANNUMBER: 3119 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5342 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5343 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5344 FORMULA: C15H17N3OCl2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5345 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5346 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5347 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5348 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5349 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5350 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5351 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5352 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5353 COMPOUND_NAME: Diniconazole |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5354 RETENTION_TIME: 6.999194 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5355 PRECURSOR_MZ: 326.0832 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5356 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5357 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5358 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5359 NUM PEAKS: 52 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5360 87.0807 115189.0 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5361 110.0716 52760.0 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5362 123.00002 65949.0 "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5363 136.00755 116731.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5364 137.01562 125799.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5365 141.07028 87788.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5366 143.08594 53581.0 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5367 145.0649 52799.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5368 148.08749 54447.0 "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5369 150.02344 61653.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5370 153.07042 57255.0 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5371 154.07816 75541.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5372 158.97679 4013011.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5373 162.0233 223821.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5374 164.03891 43958.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5375 165.01022 141964.0 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5376 166.0183 79777.0 "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5377 169.10155 324107.0 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5378 170.97658 348553.0 "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5379 172.95621 929271.0 "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5380 172.96719 160833.0 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5381 172.99223 196389.0 "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5382 175.0313 83110.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5383 176.03931 389366.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5384 179.02609 125863.0 "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5385 180.03384 98155.0 "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5386 182.07175 55824.0 "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5387 182.97643 126111.0 "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5388 184.99236 46623.0 "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5389 185.98766 43685.0 "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5390 189.0215 81465.0 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5391 189.04662 463062.0 "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5392 190.02985 105876.0 "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5393 191.02502 124599.0 "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5394 193.04185 237565.0 "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5395 196.99208 133380.0 "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5396 203.03725 47288.0 "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5397 203.06287 40626.0 "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5398 204.07076 337511.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5399 205.01678 42726.0 "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5400 207.0574 131489.0 "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5401 209.9998 62865.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5402 216.03247 187324.0 "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5403 217.0407 287524.0 "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5404 224.01547 69804.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5405 230.04839 54464.0 "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5406 234.04297 67828.0 "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5407 240.0096 86885.0 "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5408 252.00932 126391.0 "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5409 264.0097 43206.0 "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5410 270.01987 48934.0 "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5411 278.02554 102202.0 "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5412 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5413 SCANNUMBER: 3124 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5414 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5415 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5416 FORMULA: C17H13N3OClF |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5417 INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5418 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5419 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5420 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5421 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5422 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5423 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5424 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5425 COMPOUND_NAME: Epoxiconazole |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5426 RETENTION_TIME: 6.999194 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5427 PRECURSOR_MZ: 330.0806 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5428 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5429 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5430 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5431 NUM PEAKS: 12 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5432 91.05464 783917.0 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5433 101.03878 454726.0 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5434 113.01572 623551.0 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5435 113.04023 604178.0 "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5436 119.04978 1591248.0 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5437 121.04307 362239.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5438 121.04521 27069946.0 "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5439 123.02455 5942544.0 "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5440 123.03517 2030362.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5441 129.04501 7068444.0 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5442 138.99483 468356.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5443 141.01048 1219612.0 "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5444 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5445 SCANNUMBER: 2581 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5446 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5447 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5448 FORMULA: C14H15N3O2Cl2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5449 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5450 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5451 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5452 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5453 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5454 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5455 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5456 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5457 COMPOUND_NAME: Etaconazole |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5458 RETENTION_TIME: 6.802904 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5459 PRECURSOR_MZ: 328.0626 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5460 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5461 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5462 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5463 NUM PEAKS: 10 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5464 122.99965 480348.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5465 125.01532 599928.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5466 137.01562 455760.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5467 158.97626 39434140.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5468 164.03891 610435.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5469 172.9556 1469728.0 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5470 172.99223 970218.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5471 174.97166 597883.0 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5472 190.96622 527039.0 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5473 199.00793 567443.0 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5474 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5475 SCANNUMBER: 1043 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5476 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5477 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5478 FORMULA: C11H19N3O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5479 INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5480 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5481 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5482 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5483 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5484 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5485 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5486 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5487 COMPOUND_NAME: Ethirimol |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5488 RETENTION_TIME: 2.246086 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5489 PRECURSOR_MZ: 210.1608 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5490 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5491 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5492 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5493 NUM PEAKS: 32 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5494 93.07027 325229.0 "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5495 95.06072 869968.0 "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5496 95.08585 891568.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5497 96.0446 781962.0 "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5498 97.03999 1008744.0 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5499 98.06031 16588468.0 "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5500 105.07019 215544.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5501 107.07314 1858556.0 "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5502 109.0761 345145.0 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5503 110.06044 242964.0 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5504 110.0716 341679.0 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5505 110.09671 170712.0 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5506 111.07922 353713.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5507 112.11221 261603.0 "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5508 114.06642 269861.0 "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5509 120.081 391118.0 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5510 122.07138 761007.0 "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5511 122.08405 230087.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5512 122.09672 693029.0 "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5513 123.05569 456004.0 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5514 124.06344 347297.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5515 138.06627 3057256.0 "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5516 139.07446 2046408.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5517 140.10709 14705233.0 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5518 150.10286 1256237.0 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5519 152.08211 570565.0 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5520 165.10242 2897067.0 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5521 166.09755 407251.0 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5522 167.10577 1091732.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5523 182.12912 2661313.0 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5524 193.13402 1554662.0 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5525 210.15997 2414378.0 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5526 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5527 SCANNUMBER: 2543 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5528 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5529 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5530 FORMULA: C14H17N3OCl2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5531 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5532 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5533 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5534 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5535 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5536 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5537 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5538 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5539 COMPOUND_NAME: Hexaconazole |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5540 RETENTION_TIME: 6.793731 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5541 PRECURSOR_MZ: 314.0833 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5542 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5543 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5544 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5545 NUM PEAKS: 16 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5546 115.05463 149487.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5547 123.00002 104704.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5548 125.0157 1580755.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5549 129.01041 156034.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5550 136.00755 162737.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5551 139.00626 458884.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5552 146.97656 554008.0 "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5553 149.01559 424582.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5554 150.02344 1003022.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5555 153.01047 351412.0 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5556 158.97679 7629371.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5557 170.97658 545468.0 "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5558 172.99223 112377.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5559 174.97166 740773.0 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5560 184.99236 690533.0 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5561 188.98734 151249.0 "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5562 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5563 SCANNUMBER: 3476 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5564 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5565 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5566 FORMULA: C18H24N3OCl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5567 INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5568 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5569 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5570 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5571 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5572 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5573 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5574 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5575 COMPOUND_NAME: Ipconazole |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5576 RETENTION_TIME: 7.112235 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5577 PRECURSOR_MZ: 334.1694 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5578 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5579 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5580 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5581 NUM PEAKS: 18 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5582 89.03882 79221.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5583 95.08585 152078.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5584 109.10148 351087.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5585 115.05463 110112.0 "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5586 116.06245 125067.0 "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5587 125.01532 7756546.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5588 128.06239 168573.0 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5589 130.078 83461.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5590 139.03134 219182.0 "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5591 142.07797 176298.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5592 149.01559 120448.0 "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5593 151.03107 544953.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5594 155.06064 99629.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5595 156.09335 164234.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5596 163.0309 672001.0 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5597 165.04663 173374.0 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5598 177.04655 269267.0 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5599 191.06258 291856.0 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5600 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5601 SCANNUMBER: 3161 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5602 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5603 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5604 FORMULA: C17H22N3OCl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5605 INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5606 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5607 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5608 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5609 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5610 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5611 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5612 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5613 COMPOUND_NAME: Metconazole |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5614 RETENTION_TIME: 7.017605 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5615 PRECURSOR_MZ: 320.1538 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5616 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5617 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5618 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5619 NUM PEAKS: 13 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5620 95.08585 468079.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5621 107.08563 155599.0 "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5622 125.01532 7873925.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5623 128.06239 109318.0 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5624 139.0309 414801.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5625 141.07028 83342.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5626 142.07797 413140.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5627 151.03107 437268.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5628 156.09335 90865.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5629 163.0309 398692.0 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5630 165.04663 82686.0 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5631 177.04655 645875.0 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5632 191.06258 194319.0 "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5633 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5634 SCANNUMBER: 1883 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5635 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5636 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5637 FORMULA: C17H12N2OClF |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5638 INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5639 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5640 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5641 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5642 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5643 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5644 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5645 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5646 COMPOUND_NAME: Nuarimol |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5647 RETENTION_TIME: 6.452959 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5648 PRECURSOR_MZ: 315.0705 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5649 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5650 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5651 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5652 NUM PEAKS: 59 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5653 113.03991 15277.0 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5654 123.02419 689099.0 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5655 123.03554 68936.0 "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5656 128.04956 14564.0 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5657 129.01041 14843.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5658 133.0451 22041.0 "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5659 138.99483 1332636.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5660 139.00581 94456.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5661 140.02657 19300.0 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5662 146.06032 14189.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5663 148.05606 39683.0 "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5664 149.01559 14981.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5665 155.06064 19858.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5666 156.06824 55221.0 "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5667 157.07619 36997.0 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5668 164.0265 18608.0 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5669 175.06673 21221.0 "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5670 176.05058 19072.0 "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5671 177.06996 49682.0 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5672 183.0555 30209.0 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5673 183.06081 88118.0 "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5674 184.06332 19768.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5675 184.06868 59202.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5676 196.06854 97299.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5677 197.07671 61139.0 "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5678 203.0621 35166.0 "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5679 204.06998 19803.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5680 204.08092 49291.0 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5681 205.06487 29754.0 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5682 207.06059 882384.0 "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5683 208.0686 634275.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5684 209.07669 25592.0 "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5685 217.0218 165488.0 "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5686 219.03754 41019.0 "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5687 222.07198 384808.0 "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5688 223.03162 30017.0 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5689 223.0799 43854.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5690 224.08748 416242.0 "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5691 225.07111 247098.0 "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5692 225.09467 22048.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5693 231.03761 14704.0 "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5694 232.07594 99246.0 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5695 234.07179 197210.0 "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5696 235.032 192527.0 "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5697 235.05521 28642.0 "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5698 235.07939 264307.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5699 236.06332 486776.0 "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5700 242.08463 14147.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5701 243.03766 1030291.0 "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5702 250.06654 105369.0 "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5703 251.07462 143926.0 "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5704 251.0981 73184.0 "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5705 252.08234 1413294.0 "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5706 260.06421 35847.0 "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5707 261.08243 111553.0 "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5708 262.0907 121243.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5709 263.09796 32958.0 "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5710 269.04013 16405.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5711 270.04846 16960.0 "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5712 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5713 SCANNUMBER: 1764 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5714 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5715 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5716 FORMULA: C15H20N3OCl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5717 INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5718 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5719 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5720 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5721 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5722 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5723 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5724 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5725 COMPOUND_NAME: Paclobutrazol |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5726 RETENTION_TIME: 6.358851 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5727 PRECURSOR_MZ: 294.1362 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5728 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5729 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5730 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5731 NUM PEAKS: 22 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5732 87.0807 394679.0 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5733 89.03882 144548.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5734 91.05441 100589.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5735 95.04928 72012.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5736 102.04659 60868.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5737 103.05439 512214.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5738 113.0154 191248.0 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5739 115.0543 61507.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5740 116.06211 61856.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5741 125.01532 6037114.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5742 126.01882 85997.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5743 127.01254 4019573.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5744 129.07021 226797.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5745 130.078 602958.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5746 137.01562 331896.0 "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5747 139.0309 780894.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5748 140.99162 137268.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5749 141.00285 65567.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5750 141.01048 108664.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5751 151.03107 202825.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5752 165.04663 986782.0 "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5753 173.50876 86407.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5754 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5755 SCANNUMBER: 2459 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5756 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5757 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5758 FORMULA: C13H15N3Cl2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5759 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5760 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5761 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5762 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5763 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5764 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5765 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5766 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5767 COMPOUND_NAME: Penconazole |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5768 RETENTION_TIME: 6.747501 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5769 PRECURSOR_MZ: 284.0724 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5770 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5771 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5772 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5773 NUM PEAKS: 5 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5774 102.04659 746383.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5775 122.99965 1405085.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5776 137.01562 2859486.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5777 158.97626 62049868.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5778 172.99223 3885430.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5779 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5780 SCANNUMBER: 3131 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5781 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5782 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5783 FORMULA: C15H17N3O2Cl2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5784 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5785 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5786 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5787 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5788 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5789 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5790 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5791 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5792 COMPOUND_NAME: Propiconazole |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5793 RETENTION_TIME: 6.999194 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5794 PRECURSOR_MZ: 342.0777 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5795 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5796 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5797 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5798 NUM PEAKS: 5 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5799 122.99965 303053.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5800 158.97626 24240670.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5801 172.9556 1323126.0 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5802 186.97108 391981.0 "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5803 190.96622 431621.0 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5804 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5805 SCANNUMBER: 2993 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5806 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5807 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5808 FORMULA: C16H22N3OCl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5809 INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5810 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5811 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5812 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5813 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5814 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5815 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5816 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5817 COMPOUND_NAME: Tebuconazole |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5818 RETENTION_TIME: 6.933391 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5819 PRECURSOR_MZ: 308.1532 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5820 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5821 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5822 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5823 NUM PEAKS: 15 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5824 89.03882 78455.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5825 103.05439 150981.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5826 115.0543 806550.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5827 116.06211 1104744.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5828 125.01532 7312966.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5829 129.07021 192428.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5830 130.078 394675.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5831 133.06488 89665.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5832 137.01562 81241.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5833 139.0309 552019.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5834 143.06068 143813.0 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5835 144.09352 109186.0 "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5836 151.03107 2225088.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5837 165.04663 474739.0 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5838 179.0621 93619.0 "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5839 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5840 SCANNUMBER: 1845 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5841 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5842 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5843 FORMULA: C13H11N3OCl2F4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5844 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5845 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5846 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5847 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5848 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5849 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5850 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5851 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5852 COMPOUND_NAME: Tetraconazole |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5853 RETENTION_TIME: 6.434036 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5854 PRECURSOR_MZ: 372.0302 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5855 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5856 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5857 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5858 NUM PEAKS: 6 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5859 115.05463 210733.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5860 149.01559 493803.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5861 150.02344 1143618.0 "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5862 158.97679 15780315.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5863 176.96693 301907.0 "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5864 184.99236 249943.0 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5865 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5866 SCANNUMBER: 2640 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5867 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5868 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5869 FORMULA: C15H15N3OClF3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5870 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5871 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5872 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5873 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5874 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5875 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5876 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5877 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5878 COMPOUND_NAME: Triflumizole |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5879 RETENTION_TIME: 6.821252 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5880 PRECURSOR_MZ: 346.094 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5881 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5882 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5883 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5884 NUM PEAKS: 2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5885 278.05542 29552484.0 "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5886 346.09351 955540.0 "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5887 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5888 SCANNUMBER: 2549 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5889 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5890 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5891 FORMULA: C17H20N3OCl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5892 INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5893 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5894 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5895 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5896 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5897 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5898 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5899 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5900 COMPOUND_NAME: Triticonazole |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5901 RETENTION_TIME: 6.793731 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5902 PRECURSOR_MZ: 318.1369 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5903 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5904 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5905 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5906 NUM PEAKS: 59 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5907 89.03882 57349.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5908 91.05464 43853.0 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5909 95.04953 68354.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5910 95.08585 78735.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5911 105.04505 52373.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5912 105.07019 44975.0 "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5913 109.06509 75668.0 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5914 109.10148 51915.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5915 113.01572 53023.0 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5916 115.05463 68376.0 "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5917 123.0806 45319.0 "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5918 124.08866 67815.0 "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5919 125.0157 4347652.0 "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5920 127.01254 310325.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5921 128.06239 303332.0 "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5922 130.078 46406.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5923 138.99483 44710.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5924 139.03134 105057.0 "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5925 141.0033 76537.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5926 141.01048 71845.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5927 141.07028 162099.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5928 142.07797 64263.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5929 145.0649 84426.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5930 149.01559 164192.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5931 150.97079 108504.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5932 151.01263 78052.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5933 151.03107 81877.0 "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5934 152.0202 168874.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5935 152.06247 59642.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5936 153.06992 138585.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5937 154.07816 168480.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5938 155.00728 52088.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5939 155.06064 174636.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5940 155.07307 63253.0 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5941 155.08603 105852.0 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5942 156.09389 497246.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5943 160.97346 52002.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5944 161.97681 59631.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5945 162.0233 93274.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5946 162.97058 1449389.0 "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5947 163.0309 743940.0 "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5948 165.04663 51233.0 "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5949 165.06996 567265.0 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5950 166.07343 191274.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5951 167.0768 126513.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5952 167.08606 45824.0 "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5953 174.97041 93433.0 "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5954 175.0313 553302.0 "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5955 176.03931 76155.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5956 177.04655 73758.0 "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5957 178.96568 128779.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5958 181.10179 157033.0 "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5959 185.07611 76498.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5960 188.98663 142622.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5961 189.04662 686868.0 "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5962 189.05568 66741.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5963 190.04179 48399.0 "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5964 191.06258 581232.0 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5965 196.12456 74697.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5966 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5967 SCANNUMBER: 3229 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5968 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5969 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5970 FORMULA: C43H69NO10 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5971 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5972 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5973 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5974 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5975 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5976 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5977 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5978 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5979 COMPOUND_NAME: Spinetoram L |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5980 RETENTION_TIME: 6.970665 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5981 PRECURSOR_MZ: 760.5021 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5982 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5983 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5984 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5985 NUM PEAKS: 21 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5986 85.06505 76410.0 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5987 87.04429 159491.0 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5988 95.04928 101292.0 "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5989 97.06514 990457.0 "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5990 98.09655 3217928.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5991 99.04415 293676.0 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5992 99.08067 604833.0 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5993 101.06004 88798.0 "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5994 111.04435 94328.0 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5995 115.0755 369305.0 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5996 124.11241 164399.0 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5997 125.05997 306356.0 "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5998 127.07556 185334.0 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
5999 142.12299 6861919.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6000 157.08623 113064.0 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6001 160.13321 150610.0 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6002 169.10155 133452.0 "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6003 173.50752 93996.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6004 183.11732 117521.0 "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6005 211.11166 121662.0 "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6006 213.09132 89441.0 "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6007 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6008 SCANNUMBER: 3373 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6009 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6010 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6011 FORMULA: C49H75NO13 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6012 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6013 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6014 SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6015 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6016 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6017 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6018 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6019 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6020 COMPOUND_NAME: Emamectin benzoate |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6021 RETENTION_TIME: 6.999389 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6022 PRECURSOR_MZ: 886.5328 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6023 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6024 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6025 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6026 NUM PEAKS: 11 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6027 95.04928 292923.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6028 98.06031 268499.0 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6029 108.08107 688810.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6030 109.10148 229513.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6031 114.0916 233366.0 "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6032 119.08569 201386.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6033 123.11689 375128.0 "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6034 126.09174 1876739.0 "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6035 140.10709 213152.0 "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6036 158.11794 18414448.0 "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6037 173.50876 230972.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6038 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6039 SCANNUMBER: 1283 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6040 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6041 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6042 FORMULA: C20H33NO |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6043 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6044 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6045 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6046 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6047 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6048 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6049 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6050 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6051 COMPOUND_NAME: Fenpropimorph |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6052 RETENTION_TIME: 4.613603 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6053 PRECURSOR_MZ: 304.2642 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6054 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6055 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6056 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6057 NUM PEAKS: 14 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6058 91.05441 1025363.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6059 98.09655 5764430.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6060 102.09142 427096.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6061 105.0699 3838997.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6062 107.08563 608609.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6063 116.10709 2962134.0 "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6064 117.06997 1187727.0 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6065 119.08569 5923314.0 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6066 130.1226 4460902.0 "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6067 132.09351 5501752.0 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6068 145.10147 350602.0 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6069 147.11678 29169826.0 "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6070 161.13254 881881.0 "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6071 304.26379 2555976.0 "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6072 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6073 SCANNUMBER: 4501 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6074 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6075 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6076 FORMULA: C21H24O4Cl2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6077 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6078 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6079 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6080 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6081 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6082 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6083 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6084 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6085 COMPOUND_NAME: Spirodiclofen |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6086 RETENTION_TIME: 7.279784 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6087 PRECURSOR_MZ: 411.1127 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6088 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6089 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6090 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6091 NUM PEAKS: 3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6092 313.03357 548684.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6093 313.03952 12618725.0 "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6094 411.11246 2380661.0 "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6095 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6096 SCANNUMBER: 2899 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6097 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6098 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6099 FORMULA: C41H65NO10 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6100 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6101 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6102 SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6103 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6104 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6105 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6106 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6107 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6108 COMPOUND_NAME: Spinosad |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6109 RETENTION_TIME: 6.884336 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6110 PRECURSOR_MZ: 732.4695 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6111 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6112 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6113 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6114 NUM PEAKS: 24 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6115 85.06505 290872.0 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6116 95.08585 281431.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6117 97.06514 4107321.0 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6118 98.09655 11811636.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6119 99.04415 1980639.0 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6120 99.08067 1702591.0 "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6121 101.05976 1777858.0 "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6122 113.05991 355791.0 "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6123 115.0755 428942.0 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6124 124.11241 549097.0 "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6125 125.05997 1372437.0 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6126 129.09106 504378.0 "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6127 142.12299 24420248.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6128 145.08598 799808.0 "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6129 155.08551 1085827.0 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6130 157.08623 650576.0 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6131 160.13321 457492.0 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6132 169.10155 538427.0 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6133 173.50937 310025.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6134 183.08075 246373.0 "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6135 197.09599 753984.0 "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6136 199.07574 416158.0 "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6137 201.0916 354498.0 "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6138 225.09103 339682.0 "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6139 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6140 SCANNUMBER: 1978 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6141 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6142 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6143 FORMULA: C21H27NO5 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6144 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6145 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6146 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6147 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6148 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6149 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6150 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6151 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6152 COMPOUND_NAME: Spirotetramat |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6153 RETENTION_TIME: 6.637813 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6154 PRECURSOR_MZ: 374.1972 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6155 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6156 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6157 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6158 NUM PEAKS: 25 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6159 117.07031 3145654.0 "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6160 119.08569 1788706.0 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6161 131.08598 559926.0 "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6162 143.08594 1443391.0 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6163 145.06535 755443.0 "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6164 145.10147 3741174.0 "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6165 147.08087 660014.0 "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6166 155.08603 1939864.0 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6167 157.10155 488130.0 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6168 160.11253 518572.0 "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6169 169.10155 615151.0 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6170 173.06003 2045691.0 "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6171 173.09608 1047769.0 "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6172 182.10933 614118.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6173 183.11732 922964.0 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6174 188.10699 1101991.0 "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6175 192.09375 469162.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6176 197.13313 1231311.0 "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6177 207.11739 667038.0 "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6178 216.10236 45921764.0 "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6179 225.12729 615992.0 "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6180 244.13345 5845476.0 "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6181 253.12317 483222.0 "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6182 270.14972 5260680.0 "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6183 302.17508 467268.0 "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6184 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6185 SCANNUMBER: 2785 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6186 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6187 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6188 FORMULA: C42H69NO10 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6189 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6190 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6191 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6192 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6193 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6194 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6195 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6196 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6197 COMPOUND_NAME: Spinetoram J |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6198 RETENTION_TIME: 6.875065 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6199 PRECURSOR_MZ: 748.4996 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6200 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6201 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6202 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6203 NUM PEAKS: 19 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6204 87.04429 367892.0 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6205 95.04928 288081.0 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6206 97.06488 2777411.0 "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6207 98.09655 8992013.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6208 99.04415 801171.0 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6209 99.08067 1598443.0 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6210 111.04435 203657.0 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6211 115.0755 975367.0 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6212 124.11241 446241.0 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6213 125.05997 894301.0 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6214 127.07556 507677.0 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6215 142.12299 18851726.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6216 157.08623 430463.0 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6217 157.10155 1058798.0 "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6218 160.13321 524113.0 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6219 171.11707 230127.0 "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6220 199.11194 246050.0 "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6221 203.10715 581698.0 "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6222 217.12222 236328.0 "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6223 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6224 SCANNUMBER: 1646 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6225 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6226 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6227 FORMULA: C25H24N4F6 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6228 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6229 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6230 SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6231 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6232 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6233 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6234 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6235 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6236 COMPOUND_NAME: Hydramethylnon |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6237 RETENTION_TIME: 6.67979 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6238 PRECURSOR_MZ: 495.1986 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6239 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6240 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6241 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6242 NUM PEAKS: 48 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6243 86.09703 592073.0 "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6244 97.07668 1102254.0 "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6245 102.04713 162761.0 "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6246 109.07671 152336.0 "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6247 111.09241 210434.0 "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6248 112.08799 1438576.0 "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6249 112.1001 1334338.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6250 113.10799 1043525.0 "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6251 126.10352 2018271.0 "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6252 127.11132 687935.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6253 128.1188 2868988.0 "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6254 151.03604 3123530.0 "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6255 153.11414 318101.0 "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6256 159.04243 1900688.0 "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6257 163.12367 266550.0 "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6258 169.04726 264978.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6259 171.04259 9972201.0 "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6260 178.04718 949330.0 "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6261 183.04219 978938.0 "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6262 196.0376 218268.0 "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6263 198.05374 693364.0 "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6264 209.05803 231723.0 "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6265 213.06461 1076938.0 "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6266 214.04874 274804.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6267 218.05339 138241.0 "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6268 223.04858 173264.0 "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6269 225.06474 1428863.0 "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6270 238.05968 4320120.0 "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6271 239.08025 155000.0 "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6272 247.08057 319312.0 "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6273 253.14586 318558.0 "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6274 255.08643 272181.0 "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6275 267.08603 1563035.0 "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6276 270.13541 250539.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6277 281.12677 392614.0 "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6278 295.14307 440522.0 "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6279 298.08517 500719.0 "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6280 298.15424 170519.0 "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6281 299.09323 317366.0 "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6282 307.14276 192450.0 "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6283 323.14941 13337730.0 "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6284 328.07541 186287.0 "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6285 334.15344 701456.0 "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6286 348.08228 404641.0 "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6287 353.0658 262110.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6288 366.07346 193709.0 "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6289 368.08932 5815862.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6290 495.20059 2433116.0 "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6291 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6292 SCANNUMBER: 742 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6293 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6294 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6295 FORMULA: C11H16N2O2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6296 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6297 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6298 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6299 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6300 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6301 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6302 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6303 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6304 COMPOUND_NAME: Aminocarb_1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6305 RETENTION_TIME: 0.8035756 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6306 PRECURSOR_MZ: 209.129 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6307 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6308 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6309 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6310 NUM PEAKS: 5 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6311 120.05733 176701.0 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6312 122.06016 1917070.0 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6313 136.07611 928093.0 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6314 137.08363 8823033.0 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6315 152.10725 186336.0 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6316 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6317 SCANNUMBER: 1198 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6318 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6319 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6320 FORMULA: C11H16N2O2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6321 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6322 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6323 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6324 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6325 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6326 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6327 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6328 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6329 COMPOUND_NAME: Aminocarb_2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6330 RETENTION_TIME: 1.13997 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6331 PRECURSOR_MZ: 209.129 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6332 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6333 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6334 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6335 NUM PEAKS: 5 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6336 120.05733 247123.0 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6337 122.06016 2666029.0 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6338 136.07611 1253139.0 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6339 137.08363 12201258.0 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6340 152.10725 242082.0 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6341 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6342 SCANNUMBER: 687 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6343 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6344 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6345 FORMULA: C9H20N2O2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6346 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6347 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6348 SMILES: CCCOC(=NCCCN(C)C)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6349 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6350 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6351 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6352 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6353 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6354 COMPOUND_NAME: Propamocarb_1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6355 RETENTION_TIME: 0.7535679 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6356 PRECURSOR_MZ: 189.1603 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6357 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6358 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6359 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6360 NUM PEAKS: 2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6361 86.0966 201548.0 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6362 102.05516 5038638.0 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6363 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6364 SCANNUMBER: 1108 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6365 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6366 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6367 FORMULA: C9H20N2O2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6368 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6369 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6370 SMILES: CCCOC(=NCCCN(C)C)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6371 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6372 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6373 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6374 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6375 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6376 COMPOUND_NAME: Propamocarb_2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6377 RETENTION_TIME: 1.081971 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6378 PRECURSOR_MZ: 189.1603 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6379 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6380 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6381 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6382 NUM PEAKS: 2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6383 86.0966 107829.0 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6384 102.05516 2507023.0 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6385 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6386 SCANNUMBER: 711 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6387 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6388 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6389 FORMULA: C11H15N3O2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6390 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6391 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6392 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6393 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6394 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6395 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6396 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6397 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6398 COMPOUND_NAME: Formetanate_1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6399 RETENTION_TIME: 0.7730471 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6400 PRECURSOR_MZ: 222.1239 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6401 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6402 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6403 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6404 NUM PEAKS: 13 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6405 93.03365 1796.0 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6406 107.04935 1981.0 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6407 111.04435 82262.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6408 118.04142 1927.0 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6409 120.04462 150907.0 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6410 121.03984 67610.0 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6411 122.06016 5909.0 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6412 122.75254 1678.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6413 150.98424 1930.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6414 165.1024 143887.0 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6415 173.50876 2616.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6416 200.05632 2056.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6417 208.52768 2170.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6418 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6419 SCANNUMBER: 1161 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6420 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6421 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6422 FORMULA: C11H15N3O2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6423 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6424 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6425 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6426 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6427 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6428 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6429 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6430 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6431 COMPOUND_NAME: Formetanate_2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6432 RETENTION_TIME: 1.13043 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6433 PRECURSOR_MZ: 222.1239 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6434 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6435 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6436 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6437 NUM PEAKS: 15 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6438 91.05441 6330.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6439 93.03365 27201.0 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6440 107.04935 4024.0 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6441 111.04435 131558.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6442 115.05429 3711.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6443 117.06996 5571.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6444 118.04177 4476.0 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6445 120.04462 274740.0 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6446 121.03984 113412.0 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6447 122.06016 7843.0 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6448 124.07605 4049.0 "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6449 135.04427 4178.0 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6450 145.06488 3067.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6451 164.95049 3848.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6452 165.1024 263802.0 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6453 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6454 SCANNUMBER: 1328 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6455 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6456 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6457 FORMULA: C12H18N2O2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6458 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6459 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6460 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6461 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6462 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6463 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6464 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6465 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6466 COMPOUND_NAME: Mexacarbate |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6467 RETENTION_TIME: 1.682191 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6468 PRECURSOR_MZ: 223.1443 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6469 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6470 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6471 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6472 NUM PEAKS: 5 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6473 134.07283 2632951.0 "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6474 136.07611 26036728.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6475 150.092 1572118.0 "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6476 151.09932 54847764.0 "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6477 166.12282 1541928.0 "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6478 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6479 SCANNUMBER: 3999 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6480 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6481 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6482 FORMULA: C19H21N2OCl |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6483 INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6484 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6485 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6486 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6487 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6488 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6489 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6490 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6491 COMPOUND_NAME: Monceren |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6492 RETENTION_TIME: 7.14553 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6493 PRECURSOR_MZ: 329.1426 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6494 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6495 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6496 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6497 NUM PEAKS: 5 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6498 89.03881 550831.0 "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6499 94.06543 635265.0 "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6500 106.06545 446416.0 "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6501 125.01307 512150.0 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6502 125.01532 37442116.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6503 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6504 SCANNUMBER: 2271 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6505 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6506 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6507 FORMULA: C16H16N2O4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6508 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6509 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6510 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6511 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6512 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6513 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6514 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6515 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6516 COMPOUND_NAME: Desmedipham |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6517 RETENTION_TIME: 6.430396 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6518 PRECURSOR_MZ: 301.1192 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6519 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6520 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6521 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6522 NUM PEAKS: 3 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6523 136.03947 1773399.0 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6524 154.04993 1002798.0 "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6525 182.08162 6480130.0 "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6526 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6527 SCANNUMBER: 2458 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6528 IONMODE: positive |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6529 SPECTRUMTYPE: Centroid |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6530 FORMULA: C16H16N2O4 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6531 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6532 INCHI: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6533 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6534 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6535 INSTRUMENT: LC Orbitrap Fusion Tribrid MS |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6536 IONIZATION: ESI+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6537 LICENSE: CC BY-NC |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6538 COMMENT: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6539 COMPOUND_NAME: Phenmedipham |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6540 RETENTION_TIME: 6.570995 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6541 PRECURSOR_MZ: 301.1185 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6542 ADDUCT: [M+H]+ |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6543 COLLISION_ENERGY: |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6544 INSTRUMENT_TYPE: LC-ESI-Orbitrap |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6545 NUM PEAKS: 2 |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6546 136.03947 2596929.0 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6547 168.06587 7038054.0 "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True" |
|
715fe77be601
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
recetox
parents:
diff
changeset
|
6548 |